4-[[6-(3-imidazol-1-ylpropylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid

Systemtic Name: 4-[[6-(3-imidazol-1-ylpropylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[6-(3-imidazol-1-ylpropylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[6-[3-(1-imidazolyl)propylamino]-5-nitro-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[6-(3-imidazol-1-ylpropylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid Formula: C17H17N7O4 MolecularWeight: 383.36138

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)O)NC2=C(C(=NC=N2)NCCCN3C=CN=C3)[N+](=O)[O-]

Isomeric SMILES

C1=CC(=CC=C1C(=O)O)NC2=C(C(=NC=N2)NCCCN3C=CN=C3)[N+](=O)[O-]

InChI

InChI=1S/C17H17N7O4/c25-17(26)12-2-4-13(5-3-12)22-16-14(24(27)28)15(20-10-21-16)19-6-1-8-23-9-7-18-11-23/h2-5,7,9-11H,1,6,8H2,(H,25,26)(H2,19,20,21,22)