N-({4-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl}methyl)-2-methoxy-N-methylacetamide hydrobromide

• ChemBase ID: 62544
• Molecular Formular: C20H25BrFN5O3
• Molecular Mass: 482.3466032
• Monoisotopic Mass: 481.11247991
• SMILES: N1(C(=O)CC(c2nc(nc(c2)NC)CN(C(=O)COC)C)C1)c1ccc(cc1)F.Br
• Canonical SMILES: COCC(=O)N(Cc1nc(cc(n1)NC)C1CC(=O)N(C1)c1ccc(cc1)F)C.Br
• InChI: InChI=1S/C20H24FN5O3.BrH/c1-22-17-9-16(23-18(24-17)11-25(2)20(28)12-29-3)13-8-19(27)26(10-13)15-6-4-14(21)5-7-15;/h4-7,9,13H,8,10-12H2,1-3H3,(H,22,23,24);1H
• InChIKey: ZBUBJXYFZIFKFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl}methyl)-2-methoxy-N-methylacetamide hydrobromide
• IUPAC Traditional name: N-({4-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl}methyl)-2-methoxy-N-methylacetamide hydrobromide
• Synonyms: N-{4-[1-(4-Fluoro-phenyl)-5-oxo-pyrrolidin-3-yl]-6-methylamino-pyrimidin-2-ylmethyl}-2-methoxy-N-methyl-acetamide hydrobromide

Database IDs

• MDL Number: MFCD21606009
• PubChem SID: 162028283
• PubChem CID: 71298752

CALCULATED PROPERTIES

• Acid pKa: 19.249098
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.971917
• LogD (pH = 7.4): 0.9796951
• Log P: 0.97979516
• Molar Refractivity: 107.1899 cm^3
• Polarizability: 39.792957 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false