ethyl 1-[6-[ethyl-(3-methylphenyl)amino]-5-nitro-pyrimidin-4-yl]piperidine-3-carboxylate

Systemtic Name: ethyl 1-[6-[ethyl-(3-methylphenyl)amino]-5-nitro-pyrimidin-4-yl]piperidine-3-carboxylate Openeye Name: ethyl 1-[6-(N-ethyl-3-methyl-anilino)-5-nitro-pyrimidin-4-yl]piperidine-3-carboxylate CAS Name: 1-[6-(N-ethyl-3-methylanilino)-5-nitro-4-pyrimidinyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate Traditional Name: 1-[6-(N-ethyl-3-methyl-anilino)-5-nitro-pyrimidin-4-yl]nipecotic acid ethyl ester Formula: C21H27N5O4 MolecularWeight: 413.47018

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Descriptors Computed from Structure

Canonical SMILES:

CCN(C1=CC=CC(=C1)C)C2=NC=NC(=C2[N+](=O)[O-])N3CCCC(C3)C(=O)OCC

Isomeric SMILES

CCN(C1=CC=CC(=C1)C)C2=NC=NC(=C2[N+](=O)[O-])N3CCCC(C3)C(=O)OCC

InChI

InChI=1S/C21H27N5O4/c1-4-25(17-10-6-8-15(3)12-17)20-18(26(28)29)19(22-14-23-20)24-11-7-9-16(13-24)21(27)30-5-2/h6,8,10,12,14,16H,4-5,7,9,11,13H2,1-3H3