N-[4-(4-fluorophenyl)-5-[(1E)-3-oxoprop-1-en-1-yl]-6-(propan-2-yl)pyrimidin-2-yl]-N-methylmethanesulfonamide

• ChemBase ID: 168983
• Molecular Formular: C18H20FN3O3S
• Molecular Mass: 377.4331032
• Monoisotopic Mass: 377.12094074
• SMILES: c1(ccc(cc1)c1nc(nc(c1/C=C/C=O)C(C)C)N(S(=O)(=O)C)C)F
• Canonical SMILES: O=C/C=C/c1c(nc(nc1C(C)C)N(S(=O)(=O)C)C)c1ccc(cc1)F
• InChI: InChI=1S/C18H20FN3O3S/c1-12(2)16-15(6-5-11-23)17(13-7-9-14(19)10-8-13)21-18(20-16)22(3)26(4,24)25/h5-12H,1-4H3/b6-5+
• InChIKey: ZPOOWKOQKFRKJB-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-fluorophenyl)-5-[(1E)-3-oxoprop-1-en-1-yl]-6-(propan-2-yl)pyrimidin-2-yl]-N-methylmethanesulfonamide
• IUPAC Traditional name: N-[4-(4-fluorophenyl)-6-isopropyl-5-[(1E)-3-oxoprop-1-en-1-yl]pyrimidin-2-yl]-N-methylmethanesulfonamide
• Synonyms: N-[4-(4-Fluorophenyl)-6-isopropyl-5-[(1E)-3-oxo-1-propenyl]-2-pyrimidinyl]-N-methyl-methanesulfonamide; N-[4-(4-Fluorophenyl)-6-(1-methylethyl)-5-[(1E)-3-oxo-1-propenyl]-2-pyrimidinyl]-N-methyl-methanesulfonamide

Database IDs

• CAS Number: 890028-66-7
• PubChem SID: 162263115
• PubChem CID: 11574390

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.880231
• LogD (pH = 7.4): 2.880231
• Log P: 2.880231
• Molar Refractivity: 99.0982 cm^3
• Polarizability: 39.021503 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol

DETAILS

Toronto Research Chemicals - F595470

Rosuvastatin (R700500) intermediate.