2-{[4-hydroxy-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 2716
• Molecular Formular: C12H14F3N3O2S
• Molecular Mass: 321.3186696
• Monoisotopic Mass: 321.07588236
• SMILES: FC(F)(F)c1nc(nc(c1)O)SCC(=O)N1CCCCC1
• Canonical SMILES: Oc1nc(SCC(=O)N2CCCCC2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C12H14F3N3O2S/c13-12(14,15)8-6-9(19)17-11(16-8)21-7-10(20)18-4-2-1-3-5-18/h6H,1-5,7H2,(H,16,17,19)
• InChIKey: UDBHGUOSOKOIAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-hydroxy-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-{[4-hydroxy-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-1-(piperidin-1-yl)ethanone
• Synonyms: 2-[(2-Oxo-2-Piperidin-1-Ylethyl)Thio]-6-(Trifluoromethyl)Pyrimidin-4(1h)-One

Database IDs

• PubChem SID: 46507883; 160966165
• PubChem CID: 448768

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.286595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5687544
• LogD (pH = 7.4): 2.5687492
• Log P: 2.5687547
• Molar Refractivity: 73.3131 cm^3
• Polarizability: 26.926819 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.51
• LOG S: -2.79
• Solubility (Water): 5.18e-01 g/l

DETAILS

DrugBank - DB03009

Drug information: experimental