SJ-3366 , CAS No.195720-26-4

CAS: 195720-26-4 Cat. No.: S1297483 Summenformel: C₂₁H₂₄N₂O₃ Molekulargewicht: 352.4

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Specifications

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Aktionsart

INHIBITOR

Namen und Kennungen

• Kanonisches Lächeln: CCC1=C(N(C(=O)NC1=O)CC2CC=CC2)C(=O)C3=CC(=CC(=C3)C)C
• IUPAC Name: 1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
• InChIKey: BEMROAADXJFLBI-UHFFFAOYSA-N
• INCHI: 1S/C21H24N2O3/c1-4-17-18(19(24)16-10-13(2)9-14(3)11-16)23(21(26)22-20(17)25)12-15-7-5-6-8-15/h5-6,9-11,15H,4,7-8,12H2,1-3H3,(H,22,25,26)
• Molekulargewicht: 352.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Pyrimidinecarboxylic acids and derivatives m-Xylenes Benzoyl derivatives Pyrimidones Hydropyrimidines Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - Pyrimidine-6-carboxylic acid or derivatives - Benzoyl - M-xylene - Xylene - Pyrimidone - Monocyclic benzene moiety - Hydropyrimidine - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Urea - Lactam - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 352.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 352.179 Da
• Monoisotopic Mass: 352.179 Da
• Topological Polar Surface Area: 66.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 646.000
• 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