2-[(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-2-methylpropanoic acid

• ChemBase ID: 18572
• Molecular Formular: C10H14N2O3S
• Molecular Mass: 242.29476
• Monoisotopic Mass: 242.07251332
• SMILES: c1([nH]c(=O)c(c(n1)C)C)SC(C(=O)O)(C)C
• Canonical SMILES: OC(=O)C(Sc1nc(C)c(c(=O)[nH]1)C)(C)C
• InChI: InChI=1S/C10H14N2O3S/c1-5-6(2)11-9(12-7(5)13)16-10(3,4)8(14)15/h1-4H3,(H,14,15)(H,11,12,13)
• InChIKey: SNXOBCGUUZXXAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-2-methylpropanoic acid
• IUPAC Traditional name: 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-methylpropanoic acid
• Synonyms: 2-(4,5-Dimethyl-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-2-methyl-propionic acid

Database IDs

• MDL Number: MFCD08146642
• PubChem SID: 160981879
• PubChem CID: 26188870

CALCULATED PROPERTIES

• Acid pKa: 4.0092616
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13003412
• LogD (pH = 7.4): -1.5232053
• Log P: 1.6306394
• Molar Refractivity: 62.8846 cm^3
• Polarizability: 23.786947 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false