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

Systemtic Name: ethyl 1-[5-azanyl-6-[(4-butylphenyl)amino]pyrimidin-4-yl]piperidine-4-carboxylate Openeye Name: ethyl 1-[5-amino-6-(4-butylanilino)pyrimidin-4-yl]piperidine-4-carboxylate CAS Name: 1-[5-amino-6-(4-butylanilino)-4-pyrimidinyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[5-amino-6-(4-butylanilino)pyrimidin-4-yl]piperidine-4-carboxylate Traditional Name: 1-[5-amino-6-(4-butylanilino)pyrimidin-4-yl]isonipecotic acid ethyl ester Formula: C22H31N5O2 MolecularWeight: 397.51384

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)NC2=NC=NC(=C2N)N3CCC(CC3)C(=O)OCC

Isomeric SMILES

CCCCC1=CC=C(C=C1)NC2=NC=NC(=C2N)N3CCC(CC3)C(=O)OCC

InChI

InChI=1S/C22H31N5O2/c1-3-5-6-16-7-9-18(10-8-16)26-20-19(23)21(25-15-24-20)27-13-11-17(12-14-27)22(28)29-4-2/h7-10,15,17H,3-6,11-14,23H2,1-2H3,(H,24,25,26)