3-[2-(benzylsulfanyl)-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl]propanoic acid

• ChemBase ID: 252648
• Molecular Formular: C15H16N2O3S
• Molecular Mass: 304.36414
• Monoisotopic Mass: 304.08816338
• SMILES: c1(c(=O)[nH]c(nc1C)SCc1ccccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(C)nc([nH]c1=O)SCc1ccccc1
• InChI: InChI=1S/C15H16N2O3S/c1-10-12(7-8-13(18)19)14(20)17-15(16-10)21-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,18,19)(H,16,17,20)
• InChIKey: JZVGDNZDPVALJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(benzylsulfanyl)-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl]propanoic acid
• IUPAC Traditional name: 3-[2-(benzylsulfanyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
• Synonyms: 3-[2-(benzylthio)-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl]propanoic acid

Database IDs

• MDL Number: MFCD08444460
• PubChem SID: 164308558
• PubChem CID: 16227355

CALCULATED PROPERTIES

• Acid pKa: 4.075265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2146659
• LogD (pH = 7.4): -0.46238735
• Log P: 2.6520505
• Molar Refractivity: 82.9744 cm^3
• Polarizability: 31.484594 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.6

Product Information

• Purity: 95%