methyl 6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl methoxy(sulfanylidene)phosphonite

• ChemBase ID: 96650
• Molecular Formular: C14H14F3N2O3PS
• Molecular Mass: 378.3065306
• Monoisotopic Mass: 378.04148461
• SMILES: n1c(cc(nc1c1ccc(cc1)C(F)(F)F)C)OP(=S)(OC)OC
• Canonical SMILES: COP(=S)(Oc1cc(C)nc(n1)c1ccc(cc1)C(F)(F)F)OC
• InChI: InChI=1S/C14H14F3N2O3PS/c1-9-8-12(22-23(24,20-2)21-3)19-13(18-9)10-4-6-11(7-5-10)14(15,16)17/h4-8H,1-3H3
• InChIKey: HKNHSGQHPPRVHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl methoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: methyl 6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl methoxy(sulfanylidene)phosphonite
• Synonyms: O,O-dimethyl O-{6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl} phosphothioate

Database IDs

• MDL Number: MFCD00177503
• PubChem SID: 162083299
• PubChem CID: 633221

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.021583
• LogD (pH = 7.4): 5.028437
• Log P: 5.0285254
• Molar Refractivity: 98.8214 cm^3
• Polarizability: 34.12796 Å^3
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false