N-benzyl-2-((4-hydroxy-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)thio)acetamide , CAS No.632289-20-4

CAS: 632289-20-4 Cat. No.: N974577 Molecular Weight: 354.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=NC2=C1C(=O)NC(=N2)SCC(=O)NCC3=CC=CC=C3)C
• IUPAC Name: N-benzyl-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• InChIKey: LWFCKAMYHRHYHA-UHFFFAOYSA-N
• INCHI: 1S/C18H18N4O2S/c1-11-8-12(2)20-16-15(11)17(24)22-18(21-16)25-10-14(23)19-9-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H,19,23)(H,20,21,22,24)
• Molecular Weight: 354.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridopyrimidines
      • Subclass Pyrido[2,3-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridopyrimidines
• Subclass: Pyrido[2,3-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrido[2,3-d]pyrimidines
• Alternative Parents: Pyrimidones Methylpyridines Alkylarylthioethers Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrido[2,3-d]pyrimidine - Aryl thioether - Methylpyridine - Pyrimidone - Alkylarylthioether - Monocyclic benzene moiety - Pyrimidine - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Thioether - Sulfenyl compound - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrido[2,3-d]pyrimidines. These are compounds containing the pyrido[2,3-d]pyrimidine ring system, which is a pyridopyrimidine isomer with three ring nitrogen atoms at the 1-, 3-, and 8- position.
• 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: 354.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 354.115 Da
• Monoisotopic Mass: 354.115 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 533.000
• 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