2-(4-chlorophenyl)-6-(methoxymethyl)-5-methylpyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 85359
• Molecular Formular: C17H22ClN2O4PS
• Molecular Mass: 416.859341
• Monoisotopic Mass: 416.0726425
• SMILES: n1c(nc(c(c1OP(=S)(OCC)OCC)C)COC)c1ccc(cc1)Cl
• Canonical SMILES: COCc1nc(nc(c1C)OP(=S)(OCC)OCC)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H22ClN2O4PS/c1-5-22-25(26,23-6-2)24-17-12(3)15(11-21-4)19-16(20-17)13-7-9-14(18)10-8-13/h7-10H,5-6,11H2,1-4H3
• InChIKey: SFCLKBXYGMSNGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-6-(methoxymethyl)-5-methylpyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: 2-(4-chlorophenyl)-6-(methoxymethyl)-5-methylpyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite
• Synonyms: O-[2-(4-chlorophenyl)-6-(methoxymethyl)-5-methylpyrimidin-4-yl] O,O-diethylphosphothioate

Database IDs

• MDL Number: MFCD00220780
• PubChem SID: 162072475
• PubChem CID: 616505

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6841464
• LogD (pH = 7.4): 5.684194
• Log P: 5.6841946
• Molar Refractivity: 118.6443 cm^3
• Polarizability: 42.953102 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false