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

Systemtic Name: ethyl 1-[6-[(4-butylphenyl)amino]-5-nitro-pyrimidin-4-yl]piperidine-3-carboxylate Openeye Name: ethyl 1-[6-(4-butylanilino)-5-nitro-pyrimidin-4-yl]piperidine-3-carboxylate CAS Name: 1-[6-(4-butylanilino)-5-nitro-4-pyrimidinyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate Traditional Name: 1-[6-(4-butylanilino)-5-nitro-pyrimidin-4-yl]nipecotic acid ethyl ester Formula: C22H29N5O4 MolecularWeight: 427.49676

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCCC(C3)C(=O)OCC

Isomeric SMILES

CCCCC1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCCC(C3)C(=O)OCC

InChI

InChI=1S/C22H29N5O4/c1-3-5-7-16-9-11-18(12-10-16)25-20-19(27(29)30)21(24-15-23-20)26-13-6-8-17(14-26)22(28)31-4-2/h9-12,15,17H,3-8,13-14H2,1-2H3,(H,23,24,25)