5,7-dimethyl-3H,4H-pyrido[2,3-d]pyrimidin-4-one

• ChemBase ID: 308940
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: c12c(c(=O)[nH]cn1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)nc[nH]c2=O
• InChI: InChI=1S/C9H9N3O/c1-5-3-6(2)12-8-7(5)9(13)11-4-10-8/h3-4H,1-2H3,(H,10,11,12,13)
• InChIKey: HWGAGILTAOQBPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-3H,4H-pyrido[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one
• Synonyms: 5,7-dimethylpyrido[2,3-d]pyrimidin-4(3H)-one

Database IDs

• CAS Number: 1913-72-0
• MDL Number: MFCD00143415

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7462073
• LogD (pH = 7.4): 0.7447605
• Log P: 0.74631846
• Molar Refractivity: 50.6887 cm^3
• Polarizability: 17.641953 Å^3
• Polar Surface Area: 54.35 Å^2