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

• ChemBase ID: 124714
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: c1(c(=O)[nH]c(nc1)CCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc([nH]c1=O)CCc1ccccc1
• InChI: InChI=1S/C13H12N2O3/c16-12-10(13(17)18)8-14-11(15-12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,17,18)(H,14,15,16)
• InChIKey: CWTDFWBSOKAKCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219067
• PubChem CID: 50875622

CALCULATED PROPERTIES

• Acid pKa: 3.8394158
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30711573
• LogD (pH = 7.4): -1.886821
• Log P: 1.3570676
• Molar Refractivity: 64.7469 cm^3
• Polarizability: 24.648338 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true