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

• ChemBase ID: 169191
• Molecular Formular: C16H20FN3O3S
• Molecular Mass: 353.4117032
• Monoisotopic Mass: 353.12094074
• SMILES: c1(ccc(cc1)c1nc(nc(c1CO)C(C)C)N(S(=O)(=O)C)C)F
• Canonical SMILES: OCc1c(nc(nc1C(C)C)N(S(=O)(=O)C)C)c1ccc(cc1)F
• InChI: InChI=1S/C16H20FN3O3S/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/h5-8,10,21H,9H2,1-4H3
• InChIKey: MSDYDUNHTAYBHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-fluorophenyl)-5-(hydroxymethyl)-6-(propan-2-yl)pyrimidin-2-yl]-N-methylmethanesulfonamide
• IUPAC Traditional name: N-[4-(4-fluorophenyl)-5-(hydroxymethyl)-6-isopropylpyrimidin-2-yl]-N-methylmethanesulfonamide
• Synonyms: 4-(4-Fluorophenyl)-6-isopropyl-2-[(N-methyl-N-methylsufonyl)amino]pyrimidine-5-yl-methanol; 5-(Hydroxymethyl)-4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidine; 4-(4-Fluorophenyl)-6-isopropyl-2-[(N-methyl-n-methylsulfonyl)amino]pyrimidine-5-yl-metrhanol; N-[4-(4-Fluorophenyl)-5-hydroxymethyl-6-isopropylpyrimidin-2-yl]-N-methylmethanesulfonamide; 4-(4-fluorophenyl)-6-isopropyl-2-[(n-Methyl-n-Methylsulfonyl)aMino]pyriMinl-5-yl-Methanol; 4-(4-氟苯基)-6-异丙基-2-[(N-甲基-N-甲磺酰)氨基]嘧啶-5-甲醇

Database IDs

• CAS Number: 147118-36-3
• PubChem SID: 162263323
• PubChem CID: 9819937

CALCULATED PROPERTIES

• Acid pKa: 14.798573
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.108657
• LogD (pH = 7.4): 2.108657
• Log P: 2.108657
• Molar Refractivity: 89.8376 cm^3
• Polarizability: 36.063652 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - F595380

A Rosuvastatin (R700500) intermediate as HMG-CoA reductase inhibitor.

REFERENCES

• Beck, et al.: J. Med. Chem., 33, 52 (1999)