ethyl 6-methyl-5-(4-methylphenoxy)-2-phenylpyrimidin-4-yl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 86580
• Molecular Formular: C22H25N2O4PS
• Molecular Mass: 444.483661
• Monoisotopic Mass: 444.12726492
• SMILES: n1c(nc(c(c1OP(=S)(OCC)OCC)Oc1ccc(cc1)C)C)c1ccccc1
• Canonical SMILES: CCOP(=S)(Oc1nc(nc(c1Oc1ccc(cc1)C)C)c1ccccc1)OCC
• InChI: InChI=1S/C22H25N2O4PS/c1-5-25-29(30,26-6-2)28-22-20(27-19-14-12-16(3)13-15-19)17(4)23-21(24-22)18-10-8-7-9-11-18/h7-15H,5-6H2,1-4H3
• InChIKey: RRMZYQDKLVMTGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-methyl-5-(4-methylphenoxy)-2-phenylpyrimidin-4-yl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: ethyl 6-methyl-5-(4-methylphenoxy)-2-phenylpyrimidin-4-yl ethoxy(sulfanylidene)phosphonite
• Synonyms: O,O-diethyl O-[6-methyl-5-(4-methylphenoxy)-2-phenylpyrimidin-4-yl] phosphothioate

Database IDs

• MDL Number: MFCD00098299
• PubChem SID: 162073696
• PubChem CID: 630767

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.801996
• LogD (pH = 7.4): 6.8050294
• Log P: 6.805068
• Molar Refractivity: 133.6269 cm^3
• Polarizability: 48.786194 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false