2-(3-chloro-4-methylphenyl)-6-methyl-5-(2-methylprop-2-en-1-yl)pyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 85357
• Molecular Formular: C20H26ClN2O3PS
• Molecular Mass: 440.923801
• Monoisotopic Mass: 440.10902801
• SMILES: n1c(nc(c(c1OP(=S)(OCC)OCC)CC(=C)C)C)c1cc(c(cc1)C)Cl
• Canonical SMILES: CCOP(=S)(Oc1nc(nc(c1CC(=C)C)C)c1ccc(c(c1)Cl)C)OCC
• InChI: InChI=1S/C20H26ClN2O3PS/c1-7-24-27(28,25-8-2)26-20-17(11-13(3)4)15(6)22-19(23-20)16-10-9-14(5)18(21)12-16/h9-10,12H,3,7-8,11H2,1-2,4-6H3
• InChIKey: YIRLMNLNKAMHHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-methylphenyl)-6-methyl-5-(2-methylprop-2-en-1-yl)pyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: 2-(3-chloro-4-methylphenyl)-6-methyl-5-(2-methylprop-2-en-1-yl)pyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite
• Synonyms: O-[2-(3-chloro-4-methylphenyl)-6-methyl-5-(2-methylallyl)pyrimidin-4-yl] O,O-diethyl phosphothioate

Database IDs

• MDL Number: MFCD00220775
• PubChem SID: 162072473
• PubChem CID: 2795314

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.22563
• LogD (pH = 7.4): 7.230589
• Log P: 7.2306523
• Molar Refractivity: 130.7602 cm^3
• Polarizability: 47.440865 Å^3
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false