2-(3-chlorophenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid

• ChemBase ID: 124276
• Molecular Formular: C11H7ClN2O3
• Molecular Mass: 250.63788
• Monoisotopic Mass: 250.01451977
• SMILES: c1(c(=O)[nH]c(nc1)c1cc(Cl)ccc1)C(=O)O
• Canonical SMILES: Clc1cccc(c1)c1ncc(c(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C11H7ClN2O3/c12-7-3-1-2-6(4-7)9-13-5-8(11(16)17)10(15)14-9/h1-5H,(H,16,17)(H,13,14,15)
• InChIKey: CIODLTDRXGCVMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218629
• PubChem CID: 28665143

CALCULATED PROPERTIES

• Acid pKa: 3.3968363
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.55423075
• LogD (pH = 7.4): -1.8674195
• Log P: 1.5363783
• Molar Refractivity: 60.8993 cm^3
• Polarizability: 22.980774 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true