methyl 1-[6-[(4-butoxyphenyl)amino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylate

Systemtic Name: methyl 1-[6-[(4-butoxyphenyl)amino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylate Openeye Name: methyl 1-[6-(4-butoxyanilino)-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylate CAS Name: 1-[6-(4-butoxyanilino)-5-nitro-4-pyrimidinyl]-4-piperidinecarboxylic acid methyl ester IUPAC Name: methyl 1-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate Traditional Name: 1-[6-(4-butoxyanilino)-5-nitro-pyrimidin-4-yl]isonipecotic acid methyl ester Formula: C21H27N5O5 MolecularWeight: 429.46958

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCC(CC3)C(=O)OC

Isomeric SMILES

CCCCOC1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCC(CC3)C(=O)OC

InChI

InChI=1S/C21H27N5O5/c1-3-4-13-31-17-7-5-16(6-8-17)24-19-18(26(28)29)20(23-14-22-19)25-11-9-15(10-12-25)21(27)30-2/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,22,23,24)