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

Systemtic Name: [4-[(6-methyl-2-methylsulfanyl-pyrimidin-4-yl)amino]phenyl] 4-(4-methylpiperazin-1-yl)-3-nitro-benzoate Openeye Name: [4-[(6-methyl-2-methylsulfanyl-pyrimidin-4-yl)amino]phenyl] 4-(4-methylpiperazin-1-yl)-3-nitro-benzoate CAS Name: 4-(4-methyl-1-piperazinyl)-3-nitrobenzoic acid [4-[[6-methyl-2-(methylthio)-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [4-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 4-(4-methylpiperazin-1-yl)-3-nitrobenzoate Traditional Name: 4-(4-methylpiperazino)-3-nitro-benzoic acid [4-[[6-methyl-2-(methylthio)pyrimidin-4-yl]amino]phenyl] ester Formula: C24H26N6O4S MolecularWeight: 494.56604

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SC)NC2=CC=C(C=C2)OC(=O)C3=CC(=C(C=C3)N4CCN(CC4)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=NC(=N1)SC)NC2=CC=C(C=C2)OC(=O)C3=CC(=C(C=C3)N4CCN(CC4)C)[N+](=O)[O-]

InChI

InChI=1S/C24H26N6O4S/c1-16-14-22(27-24(25-16)35-3)26-18-5-7-19(8-6-18)34-23(31)17-4-9-20(21(15-17)30(32)33)29-12-10-28(2)11-13-29/h4-9,14-15H,10-13H2,1-3H3,(H,25,26,27)