2-{[6-oxo-4-(propan-2-yl)-1,6-dihydropyrimidin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 31252
• Molecular Formular: C9H12N2O3S
• Molecular Mass: 228.26818
• Monoisotopic Mass: 228.05686325
• SMILES: n1c([nH]c(=O)cc1C(C)C)SCC(=O)O
• Canonical SMILES: CC(c1nc(SCC(=O)O)[nH]c(=O)c1)C
• InChI: InChI=1S/C9H12N2O3S/c1-5(2)6-3-7(12)11-9(10-6)15-4-8(13)14/h3,5H,4H2,1-2H3,(H,13,14)(H,10,11,12)
• InChIKey: HOSYMAZROFACBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-oxo-4-(propan-2-yl)-1,6-dihydropyrimidin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: [(4-isopropyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid
• Synonyms: (4-Isopropyl-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD07790298
• PubChem SID: 160994559
• PubChem CID: 6471397

CALCULATED PROPERTIES

• Acid pKa: 4.0166683
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.37244546
• LogD (pH = 7.4): -2.028476
• Log P: 1.121054
• Molar Refractivity: 58.3159 cm^3
• Polarizability: 21.95952 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