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

• ChemBase ID: 31408
• Molecular Formular: C11H16N2O3S
• Molecular Mass: 256.32134
• Monoisotopic Mass: 256.08816338
• SMILES: c1(nc(cc(=O)[nH]1)C(C)C)SC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)Sc1nc(cc(=O)[nH]1)C(C)C
• InChI: InChI=1S/C11H16N2O3S/c1-4-8(10(15)16)17-11-12-7(6(2)3)5-9(14)13-11/h5-6,8H,4H2,1-3H3,(H,15,16)(H,12,13,14)
• InChIKey: VCPFOPLMNPZKIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07790545
• PubChem SID: 160994715
• PubChem CID: 6471829

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.1283503
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.82561123
• LogD (pH = 7.4): -0.8686645
• Log P: 2.2123406
• Molar Refractivity: 67.3338 cm^3
• Polarizability: 25.615042 Å^3
• Polar Surface Area: 78.76 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false