2-benzyl-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid

• ChemBase ID: 124284
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: c1(c(=O)[nH]c(nc1)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc([nH]c1=O)Cc1ccccc1
• InChI: InChI=1S/C12H10N2O3/c15-11-9(12(16)17)7-13-10(14-11)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,16,17)(H,13,14,15)
• InChIKey: CQGRPRHGLJHRRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-benzyl-4-oxo-3H-pyrimidine-5-carboxylic acid
• Synonyms: 2-benzyl-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid

Database IDs

• PubChem SID: 162218637
• PubChem CID: 17609312

CALCULATED PROPERTIES

• Acid pKa: 3.839496
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.75157595
• LogD (pH = 7.4): -2.3313386
• Log P: 0.91249895
• Molar Refractivity: 60.1459 cm^3
• Polarizability: 22.88819 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true