{4-[(cyanomethyl)sulfanyl]-2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl}triphenylphosphanium chloride

• ChemBase ID: 85285
• Molecular Formular: C25H21ClN3OPS
• Molecular Mass: 477.945501
• Monoisotopic Mass: 477.08314762
• SMILES: n1c([nH]c(=O)c(c1SCC#N)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C.[Cl-]
• Canonical SMILES: N#CCSc1nc(C)[nH]c(=O)c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C25H20N3OPS.ClH/c1-19-27-24(29)23(25(28-19)31-18-17-26)30(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22;/h2-16H,18H2,1H3;1H
• InChIKey: KACWJHQQZJYZQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(cyanomethyl)sulfanyl]-2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl}triphenylphosphanium chloride
• IUPAC Traditional name: {4-[(cyanomethyl)sulfanyl]-2-methyl-6-oxo-1H-pyrimidin-5-yl}triphenylphosphanium chloride
• Synonyms: {4-[(cyanomethyl)thio]-2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl}(triphenyl)phosphonium chloride

Database IDs

• MDL Number: MFCD00525697
• PubChem SID: 162072401
• PubChem CID: 2795271

CALCULATED PROPERTIES

• Acid pKa: 10.360611
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9137027
• LogD (pH = 7.4): 3.9132872
• Log P: 3.913708
• Molar Refractivity: 137.6434 cm^3
• Polarizability: 49.27848 Å^3
• Polar Surface Area: 65.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true