6-oxo-2-(phenoxymethyl)-1,6-dihydropyrimidine-5-carboxylic acid

• ChemBase ID: 124285
• Molecular Formular: C12H10N2O4
• Molecular Mass: 246.2188
• Monoisotopic Mass: 246.06405681
• SMILES: c1(c(=O)[nH]c(nc1)COc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc([nH]c1=O)COc1ccccc1
• InChI: InChI=1S/C12H10N2O4/c15-11-9(12(16)17)6-13-10(14-11)7-18-8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17)(H,13,14,15)
• InChIKey: HGFAMXXFTBIGOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218638
• PubChem CID: 17609295

CALCULATED PROPERTIES

• Acid pKa: 3.4174707
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4758059
• LogD (pH = 7.4): -2.8034284
• Log P: 0.59506273
• Molar Refractivity: 61.3861 cm^3
• Polarizability: 23.609331 Å^3
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true