methyl 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylate

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

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CCN(CC1)C2=C(C(=NC=N2)NC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1CCN(CC1)C2=C(C(=NC=N2)NC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

InChI

InChI=1S/C18H19N5O6/c1-27-18(24)11-4-6-22(7-5-11)17-15(23(25)26)16(19-9-20-17)21-12-2-3-13-14(8-12)29-10-28-13/h2-3,8-9,11H,4-7,10H2,1H3,(H,19,20,21)