{[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]methyl}triphenylphosphanium bromide

• ChemBase ID: 177621
• Molecular Formular: C34H34BrFN3O2PS
• Molecular Mass: 678.5938242
• Monoisotopic Mass: 677.12767519
• SMILES: c1(ccc(cc1)c1nc(nc(c1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C)N(S(=O)(=O)C)C)F.[Br-]
• Canonical SMILES: Fc1ccc(cc1)c1nc(nc(c1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C)N(S(=O)(=O)C)C.[Br-]
• InChI: InChI=1S/C34H34FN3O2PS.BrH/c1-25(2)32-31(33(26-20-22-27(35)23-21-26)37-34(36-32)38(3)42(4,39)40)24-41(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30;/h5-23,25H,24H2,1-4H3;1H/q+1;/p-1
• InChIKey: GGEHQGAHLWFTET-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]methyl}triphenylphosphanium bromide
• IUPAC Traditional name: {[4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethanesulfonamido)pyrimidin-5-yl]methyl}triphenylphosphanium bromide
• Synonyms: [[4-(4-Fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]methyl]triphenylphosphonium Bromide; Rosuvastatin Intermediate Z-8.2; Rosuvastatin Triphenylphosphonium Bromide

Database IDs

• CAS Number: 885477-83-8
• PubChem SID: 164233531
• PubChem CID: 11239334

CALCULATED PROPERTIES

• Acid pKa: 15.542125
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.255025
• LogD (pH = 7.4): 7.255025
• Log P: 7.255025
• Molar Refractivity: 168.7975 cm^3
• Polarizability: 67.15766 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - R700570

An intermediate in the production of Rosuvastatin (R700500) derivatives.