ethyl 3-[[6-[(4-methylpiperazin-1-yl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoate

Systemtic Name: ethyl 3-[[6-[(4-methylpiperazin-1-yl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: ethyl 3-[[6-[(4-methylpiperazin-1-yl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 3-[[6-[(4-methyl-1-piperazinyl)amino]-5-nitro-4-pyrimidinyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 3-[[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 3-[[6-[(4-methylpiperazino)amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid ethyl ester Formula: C18H23N7O4 MolecularWeight: 401.41972

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC=C1)NC2=C(C(=NC=N2)NN3CCN(CC3)C)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=CC(=CC=C1)NC2=C(C(=NC=N2)NN3CCN(CC3)C)[N+](=O)[O-]

InChI

InChI=1S/C18H23N7O4/c1-3-29-18(26)13-5-4-6-14(11-13)21-16-15(25(27)28)17(20-12-19-16)22-24-9-7-23(2)8-10-24/h4-6,11-12H,3,7-10H2,1-2H3,(H2,19,20,21,22)