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

Systemtic Name: ethyl 4-[[6-(4-methylpiperazin-1-yl)-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: ethyl 4-[[6-(4-methylpiperazin-1-yl)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-(4-methyl-1-piperazinyl)-5-nitro-4-pyrimidinyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-(4-methylpiperazino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid ethyl ester Formula: C18H22N6O4 MolecularWeight: 386.40508

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)C

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)C

InChI

InChI=1S/C18H22N6O4/c1-3-28-18(25)13-4-6-14(7-5-13)21-16-15(24(26)27)17(20-12-19-16)23-10-8-22(2)9-11-23/h4-7,12H,3,8-11H2,1-2H3,(H,19,20,21)