methyl 4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidine-5-carboxylate

• ChemBase ID: 173620
• Molecular Formular: C17H20FN3O4S
• Molecular Mass: 381.4218032
• Monoisotopic Mass: 381.11585536
• SMILES: c1(ccc(cc1)c1nc(nc(c1C(=O)OC)C(C)C)N(S(=O)(=O)C)C)F
• Canonical SMILES: COC(=O)c1c(nc(nc1C(C)C)N(S(=O)(=O)C)C)c1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O4S/c1-10(2)14-13(16(22)25-4)15(11-6-8-12(18)9-7-11)20-17(19-14)21(3)26(5,23)24/h6-10H,1-5H3
• InChIKey: BYVHIGJQQZGFPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethanesulfonamido)pyrimidine-5-carboxylate
• Synonyms: Methyl 4-(4-fluorophenyl)-6-isopropyl-2-[(N-methyl-N-methylsulfonyl)amino]pyrimidine-5-carboxylate; 4-(4-Fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinecarboxylic Acid Methyl Ester; Methyl 4-(4-Fluorophenyl)-6-isopropyl-2-[N-methyl-N-(methylsulfonyl)amino]pyrimidine-5-carboxylate

Database IDs

• CAS Number: 289042-11-1
• MDL Number: MFCD08235142
• PubChem SID: 164229530
• PubChem CID: 9929821

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8794837
• LogD (pH = 7.4): 2.8794837
• Log P: 2.8794837
• Molar Refractivity: 95.047 cm^3
• Polarizability: 38.06708 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - M303905

An intermediate of Rosuvastatin (R700500).

REFERENCES

• Laufer, S., et al.: J. Med. Chem., 45, 2733 (2002)
• Palani, A., et al.: Bioorg. Med. Chem. Lett., 13, 709 (2002)