ethyl 3-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate

Systemtic Name: ethyl 3-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate Openeye Name: ethyl 3-[[5-nitro-6-[4-(2-pyridyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate CAS Name: 3-[[5-nitro-6-[4-(2-pyridinyl)-1-piperazinyl]-4-pyrimidinyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 3-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate Traditional Name: 3-[[5-nitro-6-[4-(2-pyridyl)piperazino]pyrimidin-4-yl]amino]benzoic acid ethyl ester Formula: C22H23N7O4 MolecularWeight: 449.46252

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)C4=CC=CC=N4

Isomeric SMILES

CCOC(=O)C1=CC(=CC=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)C4=CC=CC=N4

InChI

InChI=1S/C22H23N7O4/c1-2-33-22(30)16-6-5-7-17(14-16)26-20-19(29(31)32)21(25-15-24-20)28-12-10-27(11-13-28)18-8-3-4-9-23-18/h3-9,14-15H,2,10-13H2,1H3,(H,24,25,26)