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

Systemtic Name: 1-[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid Openeye Name: 1-[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid CAS Name: 1-[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-4-pyrimidinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid Traditional Name: 1-[5-nitro-6-(piperonylamino)pyrimidin-4-yl]isonipecotic acid Formula: C18H19N5O6 MolecularWeight: 401.37336

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)O)C2=C(C(=NC=N2)NCC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCC1C(=O)O)C2=C(C(=NC=N2)NCC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

InChI

InChI=1S/C18H19N5O6/c24-18(25)12-3-5-22(6-4-12)17-15(23(26)27)16(20-9-21-17)19-8-11-1-2-13-14(7-11)29-10-28-13/h1-2,7,9,12H,3-6,8,10H2,(H,24,25)(H,19,20,21)