2-[(4-oxo-6-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid

• ChemBase ID: 121839
• Molecular Formular: C13H12N2O3S
• Molecular Mass: 276.31098
• Monoisotopic Mass: 276.05686325
• SMILES: c1(nc(=O)cc([nH]1)c1ccccc1)SC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Sc1nc(=O)cc([nH]1)c1ccccc1)C
• InChI: InChI=1S/C13H12N2O3S/c1-8(12(17)18)19-13-14-10(7-11(16)15-13)9-5-3-2-4-6-9/h2-8H,1H3,(H,17,18)(H,14,15,16)
• InChIKey: MOIRVCXXIYVOEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-oxo-6-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-[(4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
• Synonyms: 2-((4-oxo-6-phenyl-1,4-dihydropyrimidin-2-yl)thio)propanoic acid

Database IDs

• PubChem SID: 162216192
• PubChem CID: 2772533

CALCULATED PROPERTIES

• Acid pKa: 3.8521538
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.09498116
• LogD (pH = 7.4): -1.7037357
• Log P: 1.5571516
• Molar Refractivity: 73.4782 cm^3
• Polarizability: 27.884926 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true