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

Systemtic Name: ethyl 3-[[5-nitro-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate Openeye Name: ethyl 3-[[6-(4-benzylpiperazin-1-yl)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 3-[[5-nitro-6-[4-(phenylmethyl)-1-piperazinyl]-4-pyrimidinyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 3-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 3-[[6-(4-benzylpiperazino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid ethyl ester Formula: C24H26N6O4 MolecularWeight: 462.50104

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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)CC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=CC(=CC=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C24H26N6O4/c1-2-34-24(31)19-9-6-10-20(15-19)27-22-21(30(32)33)23(26-17-25-22)29-13-11-28(12-14-29)16-18-7-4-3-5-8-18/h3-10,15,17H,2,11-14,16H2,1H3,(H,25,26,27)