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

• ChemBase ID: 96651
• Molecular Formular: C15H16F3N2O4PS
• Molecular Mass: 408.3325106
• Monoisotopic Mass: 408.05204929
• SMILES: n1c(cc(nc1c1ccc(cc1)C(F)(F)F)COC)OP(=S)(OC)OC
• Canonical SMILES: COCc1cc(nc(n1)c1ccc(cc1)C(F)(F)F)OP(=S)(OC)OC
• InChI: InChI=1S/C15H16F3N2O4PS/c1-21-9-12-8-13(24-25(26,22-2)23-3)20-14(19-12)10-4-6-11(7-5-10)15(16,17)18/h4-8H,9H2,1-3H3
• InChIKey: VALQXUCACZQTJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00177504
• PubChem SID: 162083300
• PubChem CID: 580583

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7988877
• LogD (pH = 7.4): 4.7989545
• Log P: 4.7989554
• Molar Refractivity: 105.2748 cm^3
• Polarizability: 36.770355 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true