methyl 1-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylate

Systemtic Name: methyl 1-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylate Openeye Name: methyl 1-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylate CAS Name: 1-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitro-4-pyrimidinyl]-4-piperidinecarboxylic acid methyl ester IUPAC Name: methyl 1-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate Traditional Name: 1-[6-(homoveratrylamino)-5-nitro-pyrimidin-4-yl]isonipecotic acid methyl ester Formula: C21H27N5O6 MolecularWeight: 445.46898

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CCNC2=NC=NC(=C2[N+](=O)[O-])N3CCC(CC3)C(=O)OC)OC

Isomeric SMILES

COC1=C(C=C(C=C1)CCNC2=NC=NC(=C2[N+](=O)[O-])N3CCC(CC3)C(=O)OC)OC

InChI

InChI=1S/C21H27N5O6/c1-30-16-5-4-14(12-17(16)31-2)6-9-22-19-18(26(28)29)20(24-13-23-19)25-10-7-15(8-11-25)21(27)32-3/h4-5,12-13,15H,6-11H2,1-3H3,(H,22,23,24)