(6-oxo-2-phenyl-4-sulfanyl-1,6-dihydropyrimidin-5-yl)triphenylphosphanium chloride

• ChemBase ID: 80265
• Molecular Formular: C28H22ClN2OPS
• Molecular Mass: 500.978841
• Monoisotopic Mass: 500.08789864
• SMILES: n1c(c2ccccc2)[nH]c(=O)c(c1S)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• Canonical SMILES: Sc1nc([nH]c(=O)c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C28H21N2OPS.ClH/c31-27-25(28(33)30-26(29-27)21-13-5-1-6-14-21)32(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;/h1-20H,(H-,29,30,31,33);1H
• InChIKey: NNZYPXZEVUTCQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-oxo-2-phenyl-4-sulfanyl-1,6-dihydropyrimidin-5-yl)triphenylphosphanium chloride
• IUPAC Traditional name: (4-oxo-2-phenyl-6-sulfanyl-3H-pyrimidin-5-yl)triphenylphosphanium chloride
• Synonyms: 6-mercapto-2-phenyl-5-(1,1,1-triphenylphosphonio)-3,4-dihydropyrimidin-4-one chloride

Database IDs

• MDL Number: MFCD00525684
• PubChem SID: 162067385
• PubChem CID: 2775959

CALCULATED PROPERTIES

• Acid pKa: 5.243383
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.7612944
• LogD (pH = 7.4): 5.0503163
• Log P: 6.1562753
• Molar Refractivity: 148.4514 cm^3
• Polarizability: 53.52557 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false