5-[(3,4-dichlorophenyl)methyl]-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 85386
• Molecular Formular: C21H22Cl2N3O3PS
• Molecular Mass: 498.362441
• Monoisotopic Mass: 497.04965457
• SMILES: n1c(c(c(nc1c1ccccn1)C)Cc1cc(c(cc1)Cl)Cl)OP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(Oc1nc(nc(c1Cc1ccc(c(c1)Cl)Cl)C)c1ccccn1)OCC
• InChI: InChI=1S/C21H22Cl2N3O3PS/c1-4-27-30(31,28-5-2)29-21-16(12-15-9-10-17(22)18(23)13-15)14(3)25-20(26-21)19-8-6-7-11-24-19/h6-11,13H,4-5,12H2,1-3H3
• InChIKey: JQKHXGCOBSHDBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00276950
• PubChem SID: 162072502
• PubChem CID: 2795349

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.2085032
• LogD (pH = 7.4): 7.208683
• Log P: 7.2086854
• Molar Refractivity: 139.1628 cm^3
• Polarizability: 50.943027 Å^3
• Polar Surface Area: 66.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false