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

• ChemBase ID: 96648
• Molecular Formular: C16H18F3N2O3PS
• Molecular Mass: 406.3596906
• Monoisotopic Mass: 406.07278474
• SMILES: n1c(cc(nc1c1ccc(cc1)C(F)(F)F)C)OP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(Oc1cc(C)nc(n1)c1ccc(cc1)C(F)(F)F)OCC
• InChI: InChI=1S/C16H18F3N2O3PS/c1-4-22-25(26,23-5-2)24-14-10-11(3)20-15(21-14)12-6-8-13(9-7-12)16(17,18)19/h6-10H,4-5H2,1-3H3
• InChIKey: RVYRMTAQFPOVNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00177497
• PubChem SID: 162083297
• PubChem CID: 620353

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.721166
• LogD (pH = 7.4): 5.7280054
• Log P: 5.728093
• Molar Refractivity: 108.3186 cm^3
• Polarizability: 37.76704 Å^3
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false