4-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid

Systemtic Name: 4-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[5-nitro-6-(piperonylamino)pyrimidin-4-yl]amino]benzoic acid Formula: C19H15N5O6 MolecularWeight: 409.3523

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)CNC3=NC=NC(=C3[N+](=O)[O-])NC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)CNC3=NC=NC(=C3[N+](=O)[O-])NC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C19H15N5O6/c25-19(26)12-2-4-13(5-3-12)23-18-16(24(27)28)17(21-9-22-18)20-8-11-1-6-14-15(7-11)30-10-29-14/h1-7,9H,8,10H2,(H,25,26)(H2,20,21,22,23)