2-(3,5-dichlorophenyl)-6-(methoxymethyl)pyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 85368
• Molecular Formular: C16H19Cl2N2O4PS
• Molecular Mass: 437.277821
• Monoisotopic Mass: 436.01802009
• SMILES: n1c(nc(cc1OP(=S)(OCC)OCC)COC)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: COCc1cc(nc(n1)c1cc(Cl)cc(c1)Cl)OP(=S)(OCC)OCC
• InChI: InChI=1S/C16H19Cl2N2O4PS/c1-4-22-25(26,23-5-2)24-15-9-14(10-21-3)19-16(20-15)11-6-12(17)8-13(18)7-11/h6-9H,4-5,10H2,1-3H3
• InChIKey: IPRORQZPBLZINF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dichlorophenyl)-6-(methoxymethyl)pyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: 2-(3,5-dichlorophenyl)-6-(methoxymethyl)pyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite
• Synonyms: O-[2-(3,5-dichlorophenyl)-6-(methoxymethyl)pyrimidin-4-yl] O,O-diethyl phosphothioate

Database IDs

• MDL Number: MFCD00238883
• PubChem SID: 162072484
• PubChem CID: 634188

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.748525
• LogD (pH = 7.4): 5.748575
• Log P: 5.7485757
• Molar Refractivity: 118.4079 cm^3
• Polarizability: 43.104748 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false