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

• ChemBase ID: 31253
• Molecular Formular: C10H14N2O3S
• Molecular Mass: 242.29476
• Monoisotopic Mass: 242.07251332
• SMILES: c1(nc(cc(=O)[nH]1)C(C)C)SC(C(=O)O)C
• Canonical SMILES: CC(C(=O)O)Sc1nc(cc(=O)[nH]1)C(C)C
• InChI: InChI=1S/C10H14N2O3S/c1-5(2)7-4-8(13)12-10(11-7)16-6(3)9(14)15/h4-6H,1-3H3,(H,14,15)(H,11,12,13)
• InChIKey: RXYWHDHZEVZLCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07790301
• PubChem SID: 160994560
• PubChem CID: 6494454

CALCULATED PROPERTIES

• Acid pKa: 4.056039
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23404466
• LogD (pH = 7.4): -1.436333
• Log P: 1.6898183
• Molar Refractivity: 62.8098 cm^3
• Polarizability: 23.786333 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