tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-methanesulfonyl-6-(propan-2-yl)pyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

• ChemBase ID: 163423
• Molecular Formular: C28H37FN2O6S
• Molecular Mass: 548.6665832
• Monoisotopic Mass: 548.23563613
• SMILES: n1c(nc(c(c1c1ccc(cc1)F)/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(O1)(C)C)C(C)C)S(=O)(=O)C
• Canonical SMILES: O=C(OC(C)(C)C)C[C@H]1C[C@@H](/C=C/c2c(nc(nc2c2ccc(cc2)F)S(=O)(=O)C)C(C)C)OC(O1)(C)C
• InChI: InChI=1S/C28H37FN2O6S/c1-17(2)24-22(25(18-9-11-19(29)12-10-18)31-26(30-24)38(8,33)34)14-13-20-15-21(36-28(6,7)35-20)16-23(32)37-27(3,4)5/h9-14,17,20-21H,15-16H2,1-8H3/b14-13+/t20-,21-/m1/s1
• InChIKey: BNJKDFDFKYYUGL-SVKRATOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-methanesulfonyl-6-(propan-2-yl)pyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• IUPAC Traditional name: tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-6-isopropyl-2-methanesulfonylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• Synonyms: (4R,6S)-6-[(1E)-2-[4-(4-Fluorophenyl)-6-(1-methylethyl)-2-(methylsulfonyl)-5-pyrimidinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester; tert-Butyl-7-[4-(4-fluorophenyl)-6-isopropyl-2-methylsulfonylpyrimidin-5-yl]-(3R,5S)-isopropylidene-(E)-6-heptenoate

Database IDs

• CAS Number: 849470-63-9
• PubChem SID: 162257558
• PubChem CID: 59712164

CALCULATED PROPERTIES

• Acid pKa: 19.082447
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.0687323
• LogD (pH = 7.4): 5.0687323
• Log P: 5.0687323
• Molar Refractivity: 144.6437 cm^3
• Polarizability: 57.648483 Å^3
• Polar Surface Area: 104.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 77-82°C

Safety Information

• Storage Condition: Refrigerator