5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-(prop-2-yn-1-ylsulfanyl)pyrimidin-4-yl methyl methoxy(sulfanylidene)phosphonite

• ChemBase ID: 96309
• Molecular Formular: C17H17ClFN2O3PS2
• Molecular Mass: 446.8836442
• Monoisotopic Mass: 446.00907694
• SMILES: n1c(nc(c(c1OP(=S)(OC)OC)Cc1c(cccc1F)Cl)C)SCC#C
• Canonical SMILES: C#CCSc1nc(C)c(c(n1)OP(=S)(OC)OC)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H17ClFN2O3PS2/c1-5-9-27-17-20-11(2)12(10-13-14(18)7-6-8-15(13)19)16(21-17)24-25(26,22-3)23-4/h1,6-8H,9-10H2,2-4H3
• InChIKey: ZTZZVJZIZMRGGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-(prop-2-yn-1-ylsulfanyl)pyrimidin-4-yl methyl methoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: 5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-(prop-2-yn-1-ylsulfanyl)pyrimidin-4-yl methyl methoxy(sulfanylidene)phosphonite
• Synonyms: O-[5-(2-chloro-6-fluorobenzyl)-6-methyl-2-(prop-2-ynylthio)pyrimidin-4-yl] O,O-dimethyl phosphothioate

Database IDs

• MDL Number: MFCD01935784
• PubChem SID: 162082958
• PubChem CID: 2781290

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.731268
• LogD (pH = 7.4): 5.733741
• Log P: 5.7337728
• Molar Refractivity: 112.5293 cm^3
• Polarizability: 43.216526 Å^3
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false