6-(4-methoxyphenyl)-2-oxo-1,2-dihydropyrimidine-4-carboxylic acid

• ChemBase ID: 122764
• Molecular Formular: C12H10N2O4
• Molecular Mass: 246.2188
• Monoisotopic Mass: 246.06405681
• SMILES: n1c(=O)[nH]c(cc1C(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(nc(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C12H10N2O4/c1-18-8-4-2-7(3-5-8)9-6-10(11(15)16)14-12(17)13-9/h2-6H,1H3,(H,15,16)(H,13,14,17)
• InChIKey: KUWOVYHFOPQTGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217117
• PubChem CID: 9079372

CALCULATED PROPERTIES

• Acid pKa: 2.5801976
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1154585
• LogD (pH = 7.4): -2.8006608
• Log P: 0.7094961
• Molar Refractivity: 63.4965 cm^3
• Polarizability: 23.672045 Å^3
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_SC-5152

Tautomers