4-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid

Systemtic Name: 4-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[5-nitro-6-(4-phenyl-1-piperazinyl)-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[5-nitro-6-(4-phenylpiperazino)pyrimidin-4-yl]amino]benzoic acid Formula: C21H20N6O4 MolecularWeight: 420.4213

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=CC=C2)C3=C(C(=NC=N3)NC4=CC=C(C=C4)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN1C2=CC=CC=C2)C3=C(C(=NC=N3)NC4=CC=C(C=C4)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C21H20N6O4/c28-21(29)15-6-8-16(9-7-15)24-19-18(27(30)31)20(23-14-22-19)26-12-10-25(11-13-26)17-4-2-1-3-5-17/h1-9,14H,10-13H2,(H,28,29)(H,22,23,24)