3-[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]propanoic acid

• ChemBase ID: 121618
• Molecular Formular: C13H12N2O3S
• Molecular Mass: 276.31098
• Monoisotopic Mass: 276.05686325
• SMILES: n1c([nH]c(=O)cc1c1ccccc1)SCCC(=O)O
• Canonical SMILES: OC(=O)CCSc1nc(cc(=O)[nH]1)c1ccccc1
• InChI: InChI=1S/C13H12N2O3S/c16-11-8-10(9-4-2-1-3-5-9)14-13(15-11)19-7-6-12(17)18/h1-5,8H,6-7H2,(H,17,18)(H,14,15,16)
• InChIKey: GEGGVBMHGZHCAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(4-oxo-6-phenyl-3H-pyrimidin-2-yl)sulfanyl]propanoic acid
• Synonyms: 3-((6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)thio)propanoic acid

Database IDs

• PubChem SID: 162215971
• PubChem CID: 715664

CALCULATED PROPERTIES

• Acid pKa: 3.892019
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16053545
• LogD (pH = 7.4): -1.4438528
• Log P: 1.7739593
• Molar Refractivity: 73.7853 cm^3
• Polarizability: 27.877138 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true