Cas no 16462-29-6 (4-Amino-2-(ethylthio)-5-pyrimidinecarbonitrile)

4-Amino-2-(ethylthio)-5-pyrimidinecarbonitrile is a heterocyclic organic compound featuring a pyrimidine core substituted with an amino group, an ethylthio moiety, and a cyano functionality. This structure imparts versatility as a key intermediate in pharmaceutical and agrochemical synthesis, particularly in the development of nucleoside analogs and bioactive molecules. The presence of reactive sites—such as the amino and cyano groups—enables further functionalization, facilitating its use in cross-coupling reactions and heterocyclic derivatization. Its ethylthio substituent enhances solubility in organic solvents, improving handling in synthetic applications. The compound’s stability under standard conditions and well-characterized reactivity make it a reliable building block for research and industrial applications.
4-Amino-2-(ethylthio)-5-pyrimidinecarbonitrile structure
16462-29-6 structure
Product Name:4-Amino-2-(ethylthio)-5-pyrimidinecarbonitrile
CAS No:16462-29-6
MF:C7H8N4S
MW:180.230218887329
MDL:MFCD00186087
CID:87696
PubChem ID:9550174
Update Time:2025-06-13

4-Amino-2-(ethylthio)-5-pyrimidinecarbonitrile Chemical and Physical Properties

Names and Identifiers

    • 4-Amino-2-(ethylthio)-5-pyrimidinecarbonitrile
    • 4-AMINO-2-ETHYLSULFANYL-PYRIMIDINE-5-CARBONITRILE
    • 4-amino-2-ethylsulfanylpyrimidine-5-carbonitrile
    • C7H8N4S
    • 2-Aethylmercapto-4-amino-pyrimidin-5-carbonitril
    • 2-ethylsulfanyl-4-amino-pyrimidine-5-carbonitrile
    • 2-Ethylthio-4-amino-5-cyanopyrimidin
    • 2-Ethylthio-4-amino-5-cyan-pyrimidin
    • 4-Amino-2-ethylmercapto-5-cyan-pyrimidin
    • 4-Amino-2-ethylsulfanyl-pyrimidine
    • 4-amino-2-ethylthiopyrimidine-5-carbonitrile
    • 4-amino-5-cyano-2-ethylthiopyrimidine
    • 5-Cyano-4-amino-2-ethylsulfanylpyrimidine
    • 4-amino-2-(ethylthio)pyrimidine-5-carbonitrile
    • 5-PyriMidinecarbonitrile,4-aMino-2-(ethylthio)-
    • 4-Amino-2-(ethylsulfanyl)pyrimidine-5-carbonitrile
    • 4-Amino-2-(ethylthio)-5-pyrimidine carbonitrile
    • 5-Pyrimidinecarbonitrile, 4-amino-2-(ethylthio)-
    • 4-amino-2-(ethylsulfanyl)-5-pyrimidinecarbonitrile
    • MLS00054
    • SB57418
    • MFCD00186087
    • CDCARNSWXSXOSR-UHFFFAOYSA-N
    • FT-0645895
    • HMS2322J04
    • DTXSID90429564
    • SCHEMBL810345
    • 9X-0804
    • CHEMBL1307782
    • AC-26650
    • 16462-29-6
    • SMR000126428
    • C73186
    • CS-0045812
    • AKOS001922278
    • AMY11654
    • W-201490
    • CCG-165047
    • MLS000541570
    • MDL: MFCD00186087
    • Inchi: 1S/C7H8N4S/c1-2-12-7-10-4-5(3-8)6(9)11-7/h4H,2H2,1H3,(H2,9,10,11)
    • InChI Key: CDCARNSWXSXOSR-UHFFFAOYSA-N
    • SMILES: S(C1N=CC(C#N)=C(N)N=1)CC

Computed Properties

  • Exact Mass: 180.04700
  • Monoisotopic Mass: 180.04696745g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 2
  • Complexity: 187
  • 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: 1.3
  • Topological Polar Surface Area: 101

Experimental Properties

  • Density: 1.326
  • Boiling Point: 399.013°C at 760 mmHg
  • Flash Point: 195.116 °C
  • Refractive Index: 1.621
  • PSA: 100.89000
  • LogP: 1.62368

4-Amino-2-(ethylthio)-5-pyrimidinecarbonitrile Security Information

  • Signal Word:Warning
  • Hazard Statement: H302
  • Warning Statement: P280-P305+P351+P338
  • Storage Condition:Keep in dark place,Inert atmosphere,2-8°C

4-Amino-2-(ethylthio)-5-pyrimidinecarbonitrile Customs Data

  • HS CODE:2933599090
  • Customs Data:

    China Customs Code:

    2933599090

    Overview:

    2933599090. Other compounds with pyrimidine ring in structure(Including other compounds with piperazine ring on the structure. 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:

    2933599090. other compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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Additional information on 4-Amino-2-(ethylthio)-5-pyrimidinecarbonitrile

Comprehensive Overview of 4-Amino-2-(ethylthio)-5-pyrimidinecarbonitrile (CAS No. 16462-29-6)

4-Amino-2-(ethylthio)-5-pyrimidinecarbonitrile (CAS No. 16462-29-6) is a specialized pyrimidine derivative with significant applications in pharmaceutical and agrochemical research. This compound, characterized by its unique amino and ethylthio functional groups, has garnered attention for its potential role in drug discovery and material science. Researchers are increasingly exploring its synthetic pathways and biological activity, particularly in the context of heterocyclic chemistry and small-molecule inhibitors.

The molecular structure of 4-Amino-2-(ethylthio)-5-pyrimidinecarbonitrile features a pyrimidine core substituted with a cyano group at the 5-position and an ethylthio moiety at the 2-position. This configuration contributes to its reactivity and versatility in organic synthesis. Recent studies highlight its utility as a building block for more complex molecules, especially in the development of kinase inhibitors and antimicrobial agents. The compound’s solubility and stability under various conditions make it a valuable candidate for high-throughput screening.

In the context of current trends, 4-Amino-2-(ethylthio)-5-pyrimidinecarbonitrile aligns with the growing demand for sustainable chemistry and green synthesis methods. Researchers are investigating eco-friendly catalytic systems to optimize its production, addressing concerns about waste reduction and energy efficiency. Additionally, its potential applications in cancer therapeutics and neurodegenerative disease research have sparked interest, as evidenced by rising searches for "pyrimidine-based drug candidates" and "nitrile-containing bioactive compounds."

From an industrial perspective, CAS No. 16462-29-6 is often discussed in forums focusing on custom synthesis and scalable manufacturing. Companies specializing in fine chemicals emphasize its role in intermediate production, particularly for APIs (Active Pharmaceutical Ingredients). The compound’s purity standards and analytical characterization (e.g., HPLC, NMR) are critical topics for quality control professionals, reflecting its importance in regulatory compliance.

Emerging technologies like AI-driven molecular design and computational chemistry are also shaping the future of 4-Amino-2-(ethylthio)-5-pyrimidinecarbonitrile research. Predictive modeling tools are being used to explore its structure-activity relationships (SAR), accelerating the discovery of novel analogs. This aligns with frequent user queries such as "how to modify pyrimidine scaffolds for enhanced bioactivity" and "best practices for nitrile group functionalization."

In summary, 4-Amino-2-(ethylthio)-5-pyrimidinecarbonitrile represents a multifaceted compound with broad scientific relevance. Its integration into cutting-edge research and industrial workflows underscores its value as a key intermediate in modern chemistry. As innovation continues, this compound is poised to play a pivotal role in advancing precision medicine and sustainable chemical processes.

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