N-{5-[(E)-2-{4-[(tert-butyldimethylsilyl)oxy]-6-oxooxan-2-yl}ethenyl]-4-(4-fluorophenyl)-6-(propan-2-yl)pyrimidin-2-yl}-N-methylmethanesulfonamide

• ChemBase ID: 163383
• Molecular Formular: C28H40FN3O5SSi
• Molecular Mass: 577.7832032
• Monoisotopic Mass: 577.24419715
• SMILES: c1(ccc(cc1)c1nc(nc(c1/C=C/C1CC(CC(=O)O1)O[Si](C(C)(C)C)(C)C)C(C)C)N(C)S(=O)(=O)C)F
• Canonical SMILES: O=C1OC(/C=C/c2c(nc(nc2c2ccc(cc2)F)N(S(=O)(=O)C)C)C(C)C)CC(C1)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C28H40FN3O5SSi/c1-18(2)25-23(15-14-21-16-22(17-24(33)36-21)37-39(8,9)28(3,4)5)26(19-10-12-20(29)13-11-19)31-27(30-25)32(6)38(7,34)35/h10-15,18,21-22H,16-17H2,1-9H3/b15-14+
• InChIKey: WZGPIBBCDYPFDI-CCEZHUSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[(E)-2-{4-[(tert-butyldimethylsilyl)oxy]-6-oxooxan-2-yl}ethenyl]-4-(4-fluorophenyl)-6-(propan-2-yl)pyrimidin-2-yl}-N-methylmethanesulfonamide
• IUPAC Traditional name: N-{5-[(E)-2-{4-[(tert-butyldimethylsilyl)oxy]-6-oxooxan-2-yl}ethenyl]-4-(4-fluorophenyl)-6-isopropylpyrimidin-2-yl}-N-methylmethanesulfonamide
• Synonyms: N-[5-[(1E)-2-[4-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]tetrahydro-6-oxo-2H-pyran-2-yl]ethenyl]-4-(4-fluorophenyl)-6-(1-methylethyl)-2-pyrimidinyl]-N-methyl-methanesulfonamide; 5'-O-tert-Butyldimethylsilyl Rosuvastatin Lactone

Database IDs

• PubChem SID: 162257518
• PubChem CID: 71314417

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.5099
• LogD (pH = 7.4): 5.5099
• Log P: 5.5099
• Molar Refractivity: 147.7942 cm^3
• Polarizability: 61.032627 Å^3
• Polar Surface Area: 98.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: White Solid

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - B691585

Intermediate in the production of Rosuvastatin derivatives.