2-{4-methyl-6-oxo-2-[(1-phenylethyl)sulfanyl]-1,6-dihydropyrimidin-5-yl}acetic acid

• ChemBase ID: 117433
• Molecular Formular: C15H16N2O3S
• Molecular Mass: 304.36414
• Monoisotopic Mass: 304.08816338
• SMILES: c1(c(=O)[nH]c(nc1C)SC(c1ccccc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)nc([nH]c1=O)SC(c1ccccc1)C
• InChI: InChI=1S/C15H16N2O3S/c1-9-12(8-13(18)19)14(20)17-15(16-9)21-10(2)11-6-4-3-5-7-11/h3-7,10H,8H2,1-2H3,(H,18,19)(H,16,17,20)
• InChIKey: NUEGZGFFDQSUAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-methyl-6-oxo-2-[(1-phenylethyl)sulfanyl]-1,6-dihydropyrimidin-5-yl}acetic acid
• IUPAC Traditional name: {4-methyl-6-oxo-2-[(1-phenylethyl)sulfanyl]-1H-pyrimidin-5-yl}acetic acid
• Synonyms: {4-methyl-6-oxo-2-[(1-phenylethyl)thio]-1,6-dihydropyrimidin-5-yl}acetic acid

Database IDs

• MDL Number: MFCD11986916
• PubChem SID: 162091092
• PubChem CID: 44116817

CALCULATED PROPERTIES

• Acid pKa: 3.9756994
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.98743844
• LogD (pH = 7.4): -0.65267724
• Log P: 2.520279
• Molar Refractivity: 82.8414 cm^3
• Polarizability: 31.484798 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.662

Product Information

• Purity: 95+%