[3-[[6-methyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]phenyl] 4-(4-methylpiperazin-1-yl)-3-nitro-benzoate

Systemtic Name: [3-[[6-methyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]phenyl] 4-(4-methylpiperazin-1-yl)-3-nitro-benzoate Openeye Name: [3-[(2-benzylsulfanyl-6-methyl-pyrimidin-4-yl)amino]phenyl] 4-(4-methylpiperazin-1-yl)-3-nitro-benzoate CAS Name: 4-(4-methyl-1-piperazinyl)-3-nitrobenzoic acid [3-[[6-methyl-2-(phenylmethylthio)-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [3-[(2-benzylsulfanyl-6-methylpyrimidin-4-yl)amino]phenyl] 4-(4-methylpiperazin-1-yl)-3-nitrobenzoate Traditional Name: 4-(4-methylpiperazino)-3-nitro-benzoic acid [3-[[2-(benzylthio)-6-methyl-pyrimidin-4-yl]amino]phenyl] ester Formula: C30H30N6O4S MolecularWeight: 570.662

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCC2=CC=CC=C2)NC3=CC(=CC=C3)OC(=O)C4=CC(=C(C=C4)N5CCN(CC5)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=NC(=N1)SCC2=CC=CC=C2)NC3=CC(=CC=C3)OC(=O)C4=CC(=C(C=C4)N5CCN(CC5)C)[N+](=O)[O-]

InChI

InChI=1S/C30H30N6O4S/c1-21-17-28(33-30(31-21)41-20-22-7-4-3-5-8-22)32-24-9-6-10-25(19-24)40-29(37)23-11-12-26(27(18-23)36(38)39)35-15-13-34(2)14-16-35/h3-12,17-19H,13-16,20H2,1-2H3,(H,31,32,33)