2-methyl-3H,4H-pyrido[2,3-d]pyrimidin-4-one

• ChemBase ID: 60231
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: c1cnc2c(c1)c(=O)[nH]c(n2)C
• Canonical SMILES: Cc1nc2ncccc2c(=O)[nH]1
• InChI: InChI=1S/C8H7N3O/c1-5-10-7-6(8(12)11-5)3-2-4-9-7/h2-4H,1H3,(H,9,10,11,12)
• InChIKey: SYCITQZLAKXVGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3H,4H-pyrido[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-methyl-3H-pyrido[2,3-d]pyrimidin-4-one
• Synonyms: 2-Methylpyrido[2,3-d]pyrimidin-4(3H)-one

Database IDs

• CAS Number: 28279-12-1
• MDL Number: MFCD11877814; MFCD20502907
• PubChem SID: 162025972
• PubChem CID: 206627

CALCULATED PROPERTIES

• Acid pKa: 9.458035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15017982
• LogD (pH = 7.4): 0.14687619
• Log P: 0.15022561
• Molar Refractivity: 45.5465 cm^3
• Polarizability: 15.9579115 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false