1-(4-Fluoro-3-methylphenyl)-2-((4-hydroxy-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)thio)ethanone , CAS No.694456-83-2

CAS: 694456-83-2 Cat. No.: F966288 Molecular Weight: 357.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=NC2=C1C(=O)NC(=N2)SCC(=O)C3=CC(=C(C=C3)F)C)C
• IUPAC Name: 2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one
• InChIKey: LQWREFNWGAILDN-UHFFFAOYSA-N
• INCHI: 1S/C18H16FN3O2S/c1-9-7-12(4-5-13(9)19)14(23)8-25-18-21-16-15(17(24)22-18)10(2)6-11(3)20-16/h4-7H,8H2,1-3H3,(H,20,21,22,24)
• Molecular Weight: 357.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Pyrido[2,3-d]pyrimidines Aryl alkyl ketones Benzoyl derivatives Pyrimidones Methylpyridines Fluorobenzenes Alkylarylthioethers Toluenes Aryl fluorides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Sulfenyl compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Pyridopyrimidine - Pyrido[2,3-d]pyrimidine - Aryl thioether - Aryl alkyl ketone - Benzoyl - Pyrimidone - Toluene - Alkylarylthioether - Halobenzene - Fluorobenzene - Methylpyridine - Pyrimidine - Pyridine - Aryl fluoride - Benzenoid - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Organoheterocyclic compound - Azacycle - Sulfenyl compound - Thioether - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 357.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 357.095 Da
• Monoisotopic Mass: 357.095 Da
• Topological Polar Surface Area: 96.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 571.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1