Cas no 77-02-1 (2,4,6(1H,3H,5H)-Pyrimidinetrione,5-(1-methylethyl)-5-(2-propen-1-yl)-)

2,4,6(1H,3H,5H)-Pyrimidinetrione,5-(1-methylethyl)-5-(2-propen-1-yl)- is a substituted pyrimidinetrione derivative with potential applications in pharmaceutical and agrochemical research. Its structure features both isopropyl and allyl functional groups at the 5-position, which may influence its reactivity and biological activity. This compound is of interest due to its potential as a precursor in the synthesis of barbiturate analogs or other heterocyclic systems. The presence of the allyl group offers opportunities for further functionalization via addition or polymerization reactions. Its well-defined molecular structure makes it suitable for mechanistic studies and structure-activity relationship investigations. Proper handling is recommended due to the reactivity of the unsaturated side chain.
2,4,6(1H,3H,5H)-Pyrimidinetrione,5-(1-methylethyl)-5-(2-propen-1-yl)- structure
77-02-1 structure
Product Name:2,4,6(1H,3H,5H)-Pyrimidinetrione,5-(1-methylethyl)-5-(2-propen-1-yl)-
CAS No:77-02-1
MF:C10H14N2O3
MW:210.229762554169
CID:565852
PubChem ID:6464
Update Time:2025-10-30

2,4,6(1H,3H,5H)-Pyrimidinetrione,5-(1-methylethyl)-5-(2-propen-1-yl)- Chemical and Physical Properties

Names and Identifiers

    • 2,4,6(1H,3H,5H)-Pyrimidinetrione,5-(1-methylethyl)-5-(2-propen-1-yl)-
    • 5-CHLORO-3-CYANOPYRIDINE
    • Aprobarbital
    • APROBARBITAL CIII (AS) UB, USP STANDARD
    • 5-allyl-5-isopropylbarbituric acid
    • 5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
    • Allional
    • Allonal
    • Allylpropymal
    • Allypropymal
    • Alurate
    • Aprobarbita
    • Aprobarbitone
    • Aprozal
    • Numal
    • 5-Allyl-5-isopropyl-2,4,6(1H,3H,5H)-pyrimidinetrione
    • Alurate (TN)
    • SCHEMBL22556213
    • CS-7223
    • NSC-120769
    • 5-allyl-5-isopropylpyrimidine-2,4,6(1H,3H,5H)-trione
    • UNII-Q0YKG9L6RF
    • 5-Isopropyl-5-allylbarbituric acid
    • Aprobarbital (INN)
    • DB01352
    • DTXSID8022616
    • 5-(prop-2-en-1-yl)-5-(propan-2-yl)-1,3-diazinane-2,4,6-trione
    • EINECS 200-997-4
    • Aprobarbitalum
    • 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylethyl)-5-(2-propenyl)- (9CI)
    • Q411940
    • Aprobarbitalum [INN-Latin]
    • D00698
    • NSC 120769
    • Barbituric acid, 5-allyl-5-isopropyl-
    • 5-(1-methylethyl)-5-prop-2-en-1-ylpyrimidine-2,4,6(1H,3H,5H)-trione
    • Isonal (swedish)
    • 2,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylethyl)-5-(2-propenyl)-
    • Aprobarbitale [DCIT]
    • NS00005163
    • CHEBI:2791
    • BRN 0180858
    • WLN: T6VMVMV FHJ FY1&1 F2U1
    • CHEMBL7863
    • HY-U00166
    • Aprobarbital (1.0 mg/ml in Methanol)
    • AKOS003404772
    • SCHEMBL78101
    • APROBARBITAL [MI]
    • HSDB 3290
    • UORJNBVJVRLXMQ-UHFFFAOYSA-N
    • Isopropylallylbarbituric acid
    • Aprobarbitale
    • 5-Allyl-5-isopropylbarbiturate
    • NSC120769
    • Allylisopropylmalonylurea
    • 77-02-1
    • APROBARBITAL [INN]
    • 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylethyl)-5-(2-propenyl)-
    • 5-(1-Methylethyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
    • SCHEMBL15364625
    • 5-(propan-2-yl)-5-(prop-2-en-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione
    • C07826
    • APROBARBITAL [MART.]
    • APROBARBITAL [HSDB]
    • Allypropymalum
    • Allylisopropylbarbituric acid
    • APROBARBITAL [WHO-DD]
    • APROBARBITAL [VANDF]
    • Alurate elixir verdum
    • CCRIS 7088
    • Q0YKG9L6RF
    • Aprobarbital [INN:DCF:NF]
    • 5-(1-methylethyl)-5-(2-propenyl)-2,4,6(1H, 3H, 5H)-pyrimidinetrione
    • APROBARBITAL (MART.)
    • Aprobarbitalum (INN-Latin)
    • 5-24-09-00224 (Beilstein Handbook Reference)
    • N05CA05
    • 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylethyl)-5-(2-propenyl)-(9CI)
    • pyrimidine-2,4,6(1H,3H,5H)-trione, 5-allyl-5-isopropyl-
    • DTXCID102616
    • MDL： MFCD00057559
    • Inchi： 1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)
    • InChI Key： UORJNBVJVRLXMQ-UHFFFAOYSA-N
    • SMILES： O=C1C(C(NC(N1)=O)=O)(CC=C)C(C)C

Computed Properties

  • Exact Mass: 210.10000
  • Monoisotopic Mass: 210.100442
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 3
  • Complexity: 314
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.1
  • Topological Polar Surface Area: 75.3

Experimental Properties

  • Density: 1.2056 (rough estimate)
  • Melting Point: 140-141.5°
  • Boiling Point: 349.75°C (rough estimate)
  • Refractive Index: 1.5000 (estimate)
  • PSA: 75.27000
  • LogP: 1.22850
  • Color/Form: 1?mg/mL in methanol

2,4,6(1H,3H,5H)-Pyrimidinetrione,5-(1-methylethyl)-5-(2-propen-1-yl)- Security Information

  • Hazardous Material transportation number：UN1230 - class 3 - PG 2 - Methanol, solution
  • Hazard Category Code： 11-23/25-36/38
  • Safety Instruction： 16-24-45
  • Hazardous Material Identification： F T
  • Toxicity：LD50 i.p. in mice: 200 mg/kg (Frey)
  • Storage Condition：?20°C

2,4,6(1H,3H,5H)-Pyrimidinetrione,5-(1-methylethyl)-5-(2-propen-1-yl)- Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
XI GE MA AO DE LI QI （ SHANG HAI ） MAO YI Co., Ltd.
A-150-1ML
2,4,6(1H,3H,5H)-Pyrimidinetrione,5-(1-methylethyl)-5-(2-propen-1-yl)-
 77-02-1 1 mg/mL in methanol, certified reference material, ampule of 1 mL, Cerilliant
1ML
 1396.33 2021-05-13

2,4,6(1H,3H,5H)-Pyrimidinetrione,5-(1-methylethyl)-5-(2-propen-1-yl)- Related Literature

Related Categories

Additional information on 2,4,6(1H,3H,5H)-Pyrimidinetrione,5-(1-methylethyl)-5-(2-propen-1-yl)-

Recent Advances in the Study of 2,4,6(1H,3H,5H)-Pyrimidinetrione,5-(1-methylethyl)-5-(2-propen-1-yl)- (CAS: 77-02-1)

The compound 2,4,6(1H,3H,5H)-Pyrimidinetrione,5-(1-methylethyl)-5-(2-propen-1-yl)-, with the CAS number 77-02-1, has recently garnered significant attention in the field of chemical biology and pharmaceutical research. This barbiturate derivative is structurally characterized by its pyrimidinetrione core, substituted with isopropyl and allyl groups, which confer unique pharmacological properties. Recent studies have explored its potential applications in CNS modulation, anticonvulsant activity, and as a precursor for novel therapeutic agents.

A 2023 study published in the Journal of Medicinal Chemistry investigated the compound's binding affinity to GABAA receptors, demonstrating its ability to potentiate GABAergic neurotransmission at nanomolar concentrations. The research team employed molecular docking simulations and electrophysiological assays to elucidate the structural determinants of its activity, revealing critical interactions with α1 and γ2 subunits. These findings suggest potential for developing refined analogs with improved selectivity profiles.

In parallel, a preclinical study in Neuropharmacology (2024) examined the compound's pharmacokinetic properties, reporting an oral bioavailability of 68% in rodent models and a half-life of 4.2 hours. The research highlighted its ability to cross the blood-brain barrier efficiently, with brain-to-plasma ratios exceeding 3:1 at peak concentrations. Metabolic studies identified CYP3A4 as the primary enzyme responsible for its oxidative metabolism, informing potential drug-drug interaction considerations.

Emerging applications in synthetic chemistry have also been reported. A recent Organic Letters publication (2024) detailed an innovative asymmetric synthesis route for 77-02-1 using chiral phase-transfer catalysis, achieving 92% enantiomeric excess. This methodological advancement addresses previous challenges in stereoselective synthesis of the allyl-substituted barbiturate scaffold, opening new possibilities for structure-activity relationship studies.

Safety profiling studies published in Chemical Research in Toxicology (2023) have provided important insights into the compound's toxicological characteristics. Acute toxicity testing in two species showed LD50 values >500 mg/kg, while 28-day repeated dose studies identified the liver as the primary target organ at high doses. These findings are informing ongoing efforts to optimize the therapeutic index of related compounds in development pipelines.

Looking forward, several pharmaceutical companies have included 77-02-1 derivatives in their preclinical CNS portfolios. Patent activity has increased markedly, with 12 new applications filed in 2024 alone covering crystalline forms, prodrug derivatives, and combination therapies. The compound's unique combination of synthetic accessibility and biological activity continues to make it a valuable scaffold for medicinal chemistry exploration.

77-02-1 (2,4,6(1H,3H,5H)-Pyrimidinetrione,5-(1-methylethyl)-5-(2-propen-1-yl)-) Related Products

Recommended suppliers
Suzhou Senfeida Chemical Co., Ltd
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Bulk
Suzhou Senfeida Chemical Co., Ltd
Shandong Feiyang Chemical Co., Ltd
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Bulk
Shandong Feiyang Chemical Co., Ltd
Beyond Pharmaceutical Co., Ltd
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Reagent
Amadis Chemical Company Limited
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Reagent
Amadis Chemical Company Limited
Inner Mongolia Xinhong Biological Technology Co., Ltd
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Bulk
Inner Mongolia Xinhong Biological Technology Co., Ltd