methyl 4-[[6-[(4-methylpiperazin-1-yl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoate

Systemtic Name: methyl 4-[[6-[(4-methylpiperazin-1-yl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: methyl 4-[[6-[(4-methylpiperazin-1-yl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-[(4-methyl-1-piperazinyl)amino]-5-nitro-4-pyrimidinyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-[(4-methylpiperazino)amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid methyl ester Formula: C17H21N7O4 MolecularWeight: 387.39314

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)NC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

CN1CCN(CC1)NC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C17H21N7O4/c1-22-7-9-23(10-8-22)21-16-14(24(26)27)15(18-11-19-16)20-13-5-3-12(4-6-13)17(25)28-2/h3-6,11H,7-10H2,1-2H3,(H2,18,19,20,21)