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

• ChemBase ID: 96649
• Molecular Formular: C17H20F3N2O4PS
• Molecular Mass: 436.3856706
• Monoisotopic Mass: 436.08334942
• SMILES: n1c(cc(nc1c1ccc(cc1)C(F)(F)F)COC)OP(=S)(OCC)OCC
• Canonical SMILES: COCc1cc(nc(n1)c1ccc(cc1)C(F)(F)F)OP(=S)(OCC)OCC
• InChI: InChI=1S/C17H20F3N2O4PS/c1-4-24-27(28,25-5-2)26-15-10-14(11-23-3)21-16(22-15)12-6-8-13(9-7-12)17(18,19)20/h6-10H,4-5,11H2,1-3H3
• InChIKey: VRYSXIMUNBZTDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00177498
• PubChem SID: 162083298
• PubChem CID: 620376

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.498456
• LogD (pH = 7.4): 5.4985228
• Log P: 5.498523
• Molar Refractivity: 114.772 cm^3
• Polarizability: 40.407326 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false