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

• ChemBase ID: 18217
• Molecular Formular: C9H12N2O3S
• Molecular Mass: 228.26818
• Monoisotopic Mass: 228.05686325
• SMILES: c1(c(=O)[nH]c(nc1C)SCC)CC(=O)O
• Canonical SMILES: CCSc1nc(C)c(c(=O)[nH]1)CC(=O)O
• InChI: InChI=1S/C9H12N2O3S/c1-3-15-9-10-5(2)6(4-7(12)13)8(14)11-9/h3-4H2,1-2H3,(H,12,13)(H,10,11,14)
• InChIKey: SFWHLXMGUPJZPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08056134
• PubChem SID: 160981524
• PubChem CID: 6484715

CALCULATED PROPERTIES

• Acid pKa: 4.1129174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.561614
• LogD (pH = 7.4): -2.2510655
• Log P: 0.8398168
• Molar Refractivity: 58.5094 cm^3
• Polarizability: 21.957443 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false