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

Systemtic Name: 4-[[6-(azepan-1-yl)-5-nitro-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[6-(azepan-1-yl)-5-nitro-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[6-(1-azepanyl)-5-nitro-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[6-(azepan-1-yl)-5-nitro-pyrimidin-4-yl]amino]benzoic acid Formula: C17H19N5O4 MolecularWeight: 357.36386

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C(=NC=N2)NC3=CC=C(C=C3)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C(=NC=N2)NC3=CC=C(C=C3)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C17H19N5O4/c23-17(24)12-5-7-13(8-6-12)20-15-14(22(25)26)16(19-11-18-15)21-9-3-1-2-4-10-21/h5-8,11H,1-4,9-10H2,(H,23,24)(H,18,19,20)