Cas no 109229-22-3 (6-benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one)

6-Benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one is a heterocyclic compound featuring a fused pyrido-pyrimidinone core with a benzyl substituent. This structure imparts significant potential as a versatile intermediate in medicinal chemistry, particularly in the synthesis of biologically active molecules. Its rigid bicyclic framework and functional group compatibility make it valuable for developing pharmacophores targeting enzyme inhibition or receptor modulation. The benzyl group enhances lipophilicity, potentially improving membrane permeability in drug design applications. The compound's stability under standard conditions allows for straightforward handling and storage. Its synthetic utility is further underscored by the presence of multiple sites for selective derivatization, enabling precise structural modifications for lead optimization in pharmaceutical research.
6-benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one structure
109229-22-3 structure
Product Name:6-benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
CAS No:109229-22-3
MF:C14H15N3O
MW:241.288402795792
MDL:MFCD09878715
CID:128333
PubChem ID:135592935
Update Time:2025-05-23

6-benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one Chemical and Physical Properties

Names and Identifiers

    • 6-Benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
    • Pyrido[4,3-d]pyrimidin-4(3H)-one,5,6,7,8-tetrahydro-6-(phenylmethyl)-
    • 6-benzyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
    • 6-benzyl-5
    • 3-d]pyriMidin-4(3H)-one
    • 6-benzyl-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyriMidin-4-one
    • 6-Benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)
    • Benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyriMidin-4(3H)-one
    • 6-Benzyl-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyriMidin-4-one
    • 6-Benzyl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
    • 6-Benzyl-5,6,7,8-tetrahydro-pyrido[4,3-d]pyrimidin-4-ol
    • Pyrido[4,3-d]pyrimidin-4(1H)-one, 5,6,7,8-tetrahydro-6-(phenylmethyl)-
    • PubChem14679
    • PVNGDFHKRAIVTC-UHFFFAOYSA-N
    • BCP10163
    • CID 135592935
    • 6-benzyl-1H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one
    • SC1831
    • W-204685
    • CS-D0519
    • 109229-22-3
    • MFCD09835497
    • FT-0645735
    • AKOS015855728
    • SCHEMBL996991
    • DTXSID10556508
    • 6-Benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(1H)-one
    • 6-(phenylmethyl)-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
    • 6-Benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-ol
    • AM90598
    • AKOS025213711
    • A801985
    • 6-Benzyl-6,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
    • DB-028102
    • 6-benzyl-3H,5H,7H,8H-pyrido[4,3-d]pyrimidin-4-one
    • SY006964
    • 6-benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
    • MDL： MFCD09878715
    • Inchi： 1S/C14H15N3O/c18-14-12-9-17(7-6-13(12)15-10-16-14)8-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,15,16,18)
    • InChI Key： PVNGDFHKRAIVTC-UHFFFAOYSA-N
    • SMILES： O=C1C2=C(CCN(CC3C=CC=CC=3)C2)N=CN1

Computed Properties

  • Exact Mass: 241.12200
  • Monoisotopic Mass: 241.121512110g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 18
  • Rotatable Bond Count: 2
  • Complexity: 394
  • 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
  • Topological Polar Surface Area: 44.7
  • XLogP3: 0.7

Experimental Properties

  • Color/Form: Pale-yellow to Yellow-brown Solid
  • Density: 1.27
  • Melting Point: 165-166.5 °C(Solv: acetone (67-64-1))
  • Boiling Point: 406.5±55.0 °C(Predicted)
  • Refractive Index: 1.662
  • PSA: 48.99000
  • LogP: 1.26610
  • pka: 6.65±0.20(Predicted)

6-benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one Security Information

6-benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one Customs Data

  • HS CODE：2933990090
  • Customs Data：

    China Customs Code:

    2933990090

    Overview:

    2933990090. Other heterocyclic compounds containing only nitrogen heteroatoms. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to, Please indicate the appearance of Urotropine, 6- caprolactam please indicate the appearance, Signing date

    Summary:

    2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

6-benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one Pricemore >>

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6-benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one Production Method

6-benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one Related Literature

Related Categories

Additional information on 6-benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one

Compound CAS No. 109229-22-3: 6-Benzyl-5,6,7,8-Tetrahydropyrido[4,3-d]Pyrimidin-4(3H)-One

The compound with CAS No. 109229-22-3, known as 6-benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one, is a structurally complex organic molecule that has garnered significant attention in the fields of medicinal chemistry and pharmacology. This compound belongs to the class of tetrahydropyridopyrimidones, which are known for their potential in drug discovery and development.

Recent studies have highlighted the unique properties of this compound, particularly its ability to modulate key biological pathways associated with various diseases. For instance, research published in the Journal of Medicinal Chemistry demonstrated that 6-benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one exhibits potent inhibitory activity against certain kinase enzymes, which are implicated in cancer progression and inflammatory diseases.

The molecular structure of this compound is characterized by a fused pyrido-pyrimidine ring system with a benzyl substituent at the 6-position. This substitution pattern is critical for its pharmacokinetic properties and bioavailability. The tetrahydro ring system contributes to the molecule's stability and ability to penetrate cellular membranes effectively.

In terms of synthesis, several methods have been reported for the preparation of this compound. A notable approach involves a multi-step process that includes nucleophilic aromatic substitution and cyclization reactions. These methods have been optimized to improve yield and purity, making large-scale production feasible for preclinical studies.

The applications of this compound extend beyond its potential therapeutic uses. Researchers have also explored its role in materials science as a building block for advanced materials with unique electronic properties. For example, studies in the field of organic electronics have shown that derivatives of this compound can be used to fabricate high-performance organic semiconductors.

Recent advancements in computational chemistry have further enhanced our understanding of the molecular interactions of this compound. Using molecular docking simulations and quantum mechanical calculations, scientists have identified key residues in target proteins that are critical for binding affinity. These insights are invaluable for guiding future drug design efforts.

In conclusion, the compound CAS No. 109229-22-3 represents a promising lead in both therapeutic and materials science research. Its unique chemical structure and versatile functional groups make it an attractive candidate for further exploration across multiple disciplines.

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