2-(3-chloro-4-methylphenyl)-6-phenylpyrimidin-4-yl ethyl ethyl(sulfanylidene)phosphonite

• ChemBase ID: 85364
• Molecular Formular: C21H22ClN2O2PS
• Molecular Mass: 432.903341
• Monoisotopic Mass: 432.08281326
• SMILES: n1c(nc(cc1OP(=S)(OCC)CC)c1ccccc1)c1ccc(c(c1)Cl)C
• Canonical SMILES: CCOP(=S)(Oc1cc(nc(n1)c1ccc(c(c1)Cl)C)c1ccccc1)CC
• InChI: InChI=1S/C21H22ClN2O2PS/c1-4-25-27(28,5-2)26-20-14-19(16-9-7-6-8-10-16)23-21(24-20)17-12-11-15(3)18(22)13-17/h6-14H,4-5H2,1-3H3
• InChIKey: HWVPPHQXQCKMEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-methylphenyl)-6-phenylpyrimidin-4-yl ethyl ethyl(sulfanylidene)phosphonite
• IUPAC Traditional name: 2-(3-chloro-4-methylphenyl)-6-phenylpyrimidin-4-yl ethyl ethyl(sulfanylidene)phosphonite
• Synonyms: O-[2-(3-chloro-4-methylphenyl)-6-phenylpyrimidin-4-yl] O-ethyl ethylphosphonothioate

Database IDs

• MDL Number: MFCD00238843
• PubChem SID: 162072480
• PubChem CID: 44119061

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.244302
• LogD (pH = 7.4): 7.2451935
• Log P: 7.2452044
• Molar Refractivity: 130.5312 cm^3
• Polarizability: 48.8196 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false