(E)-but-2-enedioic acid; [4-methyl-6-(3-nitrophenyl)-2-phenyl-pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone

Systemtic Name: (E)-but-2-enedioic acid; [4-methyl-6-(3-nitrophenyl)-2-phenyl-pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone Openeye Name: fumaric acid; [4-methyl-6-(3-nitrophenyl)-2-phenyl-pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone CAS Name: (E)-2-butenedioic acid; [4-methyl-6-(3-nitrophenyl)-2-phenyl-5-pyrimidinyl]-(4-methyl-1-piperazinyl)methanone IUPAC Name: (E)-but-2-enedioic acid; [4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone Traditional Name: fumaric acid; [4-methyl-6-(3-nitrophenyl)-2-phenyl-pyrimidin-5-yl]-(4-methylpiperazino)methanone Formula: C27H27N5O7 MolecularWeight: 533.53258

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC(=C1C(=O)N2CCN(CC2)C)C3=CC(=CC=C3)[N+](=O)[O-])C4=CC=CC=C4.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1=NC(=NC(=C1C(=O)N2CCN(CC2)C)C3=CC(=CC=C3)[N+](=O)[O-])C4=CC=CC=C4.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C23H23N5O3.C4H4O4/c1-16-20(23(29)27-13-11-26(2)12-14-27)21(18-9-6-10-19(15-18)28(30)31)25-22(24-16)17-7-4-3-5-8-17;5-3(6)1-2-4(7)8/h3-10,15H,11-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+