ethyl 6-methyl-2-(3-methylphenyl)pyrimidin-4-yl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 84156
• Molecular Formular: C16H21N2O3PS
• Molecular Mass: 352.388301
• Monoisotopic Mass: 352.10105017
• SMILES: n1c(cc(nc1c1cccc(c1)C)C)OP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(Oc1cc(C)nc(n1)c1cccc(c1)C)OCC
• InChI: InChI=1S/C16H21N2O3PS/c1-5-19-22(23,20-6-2)21-15-11-13(4)17-16(18-15)14-9-7-8-12(3)10-14/h7-11H,5-6H2,1-4H3
• InChIKey: FJLZTHVNOWHCSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00124616
• PubChem SID: 162071272
• PubChem CID: 2781548

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3425093
• LogD (pH = 7.4): 5.349487
• Log P: 5.3495765
• Molar Refractivity: 107.3861 cm^3
• Polarizability: 38.453503 Å^3
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false