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

• ChemBase ID: 117428
• Molecular Formular: C14H14N2O3S
• Molecular Mass: 290.33756
• Monoisotopic Mass: 290.07251332
• SMILES: c1(c(=O)[nH]c(nc1C)SCc1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)nc([nH]c1=O)SCc1ccccc1
• InChI: InChI=1S/C14H14N2O3S/c1-9-11(7-12(17)18)13(19)16-14(15-9)20-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,17,18)(H,15,16,19)
• InChIKey: VWKRHLBOPVIKHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02856539
• PubChem SID: 162102076
• PubChem CID: 882588

CALCULATED PROPERTIES

• Acid pKa: 3.8922112
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5942619
• LogD (pH = 7.4): -1.0102288
• Log P: 2.2074819
• Molar Refractivity: 78.3734 cm^3
• Polarizability: 29.649023 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.028

Product Information

• Purity: 95+%