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

• ChemBase ID: 17678
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: c1(c(nc([nH]c1=O)SC)C)CC(=O)O
• Canonical SMILES: Cc1nc(SC)[nH]c(=O)c1CC(=O)O
• InChI: InChI=1S/C8H10N2O3S/c1-4-5(3-6(11)12)7(13)10-8(9-4)14-2/h3H2,1-2H3,(H,11,12)(H,9,10,13)
• InChIKey: XWJGPBBBMCKMGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07396663
• PubChem SID: 160980985
• PubChem CID: 6493757

CALCULATED PROPERTIES

• Acid pKa: 4.0169024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.90648437
• LogD (pH = 7.4): -2.562614
• Log P: 0.5867868
• Molar Refractivity: 53.7116 cm^3
• Polarizability: 20.133636 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