N-[4-(4-fluorophenyl)-5-formyl-6-(propan-2-yl)pyrimidin-2-yl]-N-methylmethanesulfonamide

• ChemBase ID: 169190
• Molecular Formular: C16H18FN3O3S
• Molecular Mass: 351.3958232
• Monoisotopic Mass: 351.10529067
• SMILES: c1(ccc(cc1)c1nc(nc(c1C=O)C(C)C)N(S(=O)(=O)C)C)F
• Canonical SMILES: O=Cc1c(nc(nc1C(C)C)N(S(=O)(=O)C)C)c1ccc(cc1)F
• InChI: InChI=1S/C16H18FN3O3S/c1-10(2)14-13(9-21)15(11-5-7-12(17)8-6-11)19-16(18-14)20(3)24(4,22)23/h5-10H,1-4H3
• InChIKey: WOCOTUDOVSLFOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-fluorophenyl)-5-formyl-6-(propan-2-yl)pyrimidin-2-yl]-N-methylmethanesulfonamide
• IUPAC Traditional name: N-[4-(4-fluorophenyl)-5-formyl-6-isopropylpyrimidin-2-yl]-N-methylmethanesulfonamide
• Synonyms: 4-(4-Fluorophenyl)-6-isopropyl-2-(N-methyl-N-methylsulfonylamino)-5-pyrimidinecarboxaldehyde; N-[4-(4-Fluorophenyl)-5-formyl-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamide; N-[4-(4-Fluorophenyl)-5-formyl-6-(1-methylethyl)-2-pyrimidinyl]-N-methyl-methanesulfonamide; N-(4-(4-Fluorophenyl)-5-formyl-6-isopropylpyrimidin-2-yl)-N-methylmethanesulfonamide; 4-(4-fluorophenyl)-6-isopropyl-2-[(n-Methyl-n-Methylsulfonyl)aMino]pyriMinl-5-yl-; 4-(4-氟苯基)-6-异丙基-2-[(N-甲基-N-甲磺酰)氨基]嘧啶-5-甲醛

Database IDs

• CAS Number: 147118-37-4
• MDL Number: MFCD08458342
• PubChem SID: 162263322
• PubChem CID: 10473133

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.588509
• LogD (pH = 7.4): 2.588509
• Log P: 2.588509
• Molar Refractivity: 89.6057 cm^3
• Polarizability: 35.51404 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - F595365

Rosuvastatin intermediate.

REFERENCES

• Watanabe, M., et al.: Bioorg. Med. Chem., 5, 437 (1997)