2-oxo-6-phenyl-1,2-dihydropyrimidine-4-carboxylic acid

• ChemBase ID: 122615
• Molecular Formular: C11H8N2O3
• Molecular Mass: 216.19282
• Monoisotopic Mass: 216.05349213
• SMILES: n1c(=O)[nH]c(cc1C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1cc([nH]c(=O)n1)c1ccccc1
• InChI: InChI=1S/C11H8N2O3/c14-10(15)9-6-8(12-11(16)13-9)7-4-2-1-3-5-7/h1-6H,(H,14,15)(H,12,13,16)
• InChIKey: PDNUZJHKUILWDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216968
• PubChem CID: 17571597

CALCULATED PROPERTIES

• Acid pKa: 2.9781876
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6152768
• LogD (pH = 7.4): -2.612381
• Log P: 0.86716735
• Molar Refractivity: 57.0333 cm^3
• Polarizability: 21.124313 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_SC-4866

Tautomers