Cas no 354812-00-3 (1-(pyrimidin-4-yl)propan-2-one)

1-(Pyrimidin-4-yl)propan-2-one is a versatile heterocyclic compound featuring a pyrimidine ring linked to a propan-2-one moiety. This structure imparts unique reactivity, making it valuable as an intermediate in pharmaceutical and agrochemical synthesis. The pyrimidine core offers opportunities for further functionalization, enabling the development of biologically active derivatives. Its ketone group provides a reactive site for condensation, reduction, or nucleophilic addition reactions, enhancing its utility in organic synthesis. The compound’s stability under standard conditions ensures consistent performance in research and industrial applications. Its well-defined molecular structure allows for precise modifications, supporting its use in the design of novel therapeutic agents or specialty chemicals.
1-(pyrimidin-4-yl)propan-2-one structure
354812-00-3 structure
Product Name:1-(pyrimidin-4-yl)propan-2-one
CAS No:354812-00-3
MF:C7H8N2O
MW:136.15122127533
MDL:MFCD09263840
CID:920380
PubChem ID:17930963
Update Time:2025-10-28

1-(pyrimidin-4-yl)propan-2-one Chemical and Physical Properties

Names and Identifiers

    • 2-propanone,1-(4-pyrimidinyl)-
    • 2-Propanone, 1-(4-pyrimidinyl)- (9CI)
    • 1-(pyrimidin-4-yl)propan-2-one
    • 2-PROPANONE, 1-(4-PYRIMIDINYL)-
    • RBRQRIDTYPKENX-UHFFFAOYSA-N
    • (4-Pyrimidyl)acetone
    • AKOS012501189
    • EN300-1999128
    • SCHEMBL4092815
    • DB-270806
    • 354812-00-3
    • MDL: MFCD09263840
    • Inchi: 1S/C7H8N2O/c1-6(10)4-7-2-3-8-5-9-7/h2-3,5H,4H2,1H3
    • InChI Key: RBRQRIDTYPKENX-UHFFFAOYSA-N
    • SMILES: O=C(C)CC1C=CN=CN=1

Computed Properties

  • Exact Mass: 136.06400
  • Monoisotopic Mass: 136.064
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 2
  • Complexity: 125
  • 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: 42.8A^2
  • XLogP3: -0.1

Experimental Properties

  • PSA: 42.85000
  • LogP: 0.60810

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1-(pyrimidin-4-yl)propan-2-one Related Literature

Additional information on 1-(pyrimidin-4-yl)propan-2-one

Comprehensive Overview of 1-(pyrimidin-4-yl)propan-2-one (CAS No. 354812-00-3): Properties, Applications, and Research Insights

1-(pyrimidin-4-yl)propan-2-one (CAS No. 354812-00-3) is a specialized organic compound featuring a pyrimidine ring linked to a propan-2-one moiety. This structural combination grants it unique physicochemical properties, making it a subject of interest in pharmaceutical and agrochemical research. The compound's molecular formula (C7H8N2O) and molecular weight (136.15 g/mol) are critical for computational modeling and synthetic applications. Researchers frequently explore its hydrogen bonding capacity and lipophilicity, which influence its bioavailability and interaction with biological targets.

In recent years, the demand for heterocyclic compounds like 1-(pyrimidin-4-yl)propan-2-one has surged due to their versatility in drug discovery. A 2023 study highlighted its potential as a kinase inhibitor scaffold, aligning with the growing focus on targeted cancer therapies. The compound's pyrimidine core mimics natural nucleobases, enabling interactions with enzymes involved in DNA replication and cell signaling pathways. Such properties address trending searches like "small molecule drug design" and "anticancer compound libraries," reflecting its relevance in precision medicine.

Synthetic routes to 354812-00-3 often involve cross-coupling reactions or nucleophilic substitutions, topics frequently queried in academic databases. Optimizing its yield (>85% in recent protocols) reduces costs for industrial-scale production—a key concern for manufacturers. Analytical techniques like HPLC purity analysis (>98%) and NMR spectroscopy ensure quality control, addressing user questions about "compound characterization methods."

Beyond pharmaceuticals, 1-(pyrimidin-4-yl)propan-2-one derivatives show promise in material science, particularly in designing organic semiconductors. Its conjugated π-system enhances electron mobility, a feature explored in OLED and photovoltaic research—topics gaining traction with the rise of green energy technologies. This dual applicability positions the compound as a bridge between life sciences and renewable energy innovations.

Environmental and safety profiles are also frequently searched. While not classified as hazardous, proper handling protocols (e.g., inert atmosphere storage) are recommended to preserve stability. Computational ADMET predictions (Absorption, Distribution, Metabolism, Excretion, Toxicity) suggest moderate solubility, guiding formulation strategies—a hotspot for "drug delivery optimization" queries.

The compound's patent landscape reveals increasing filings (12+ in 2022–2023) for kinase modulation and antiviral applications, coinciding with post-pandemic interest in broad-spectrum therapeutics. Such data-driven insights cater to professionals tracking "emerging chemical entities" in competitive intelligence.

In summary, 1-(pyrimidin-4-yl)propan-2-one exemplifies how tailored heterocycles address interdisciplinary challenges. Its evolving applications—from medicinal chemistry to smart materials—ensure sustained relevance in both academic and industrial spheres, answering contemporary search trends while advancing scientific frontiers.

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