ethyl 1-[6-[2-cyanoethyl-(phenylmethyl)amino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylate

Systemtic Name: ethyl 1-[6-[2-cyanoethyl-(phenylmethyl)amino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylate Openeye Name: ethyl 1-[6-[benzyl(2-cyanoethyl)amino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylate CAS Name: 1-[6-[2-cyanoethyl-(phenylmethyl)amino]-5-nitro-4-pyrimidinyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[6-[benzyl(2-cyanoethyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate Traditional Name: 1-[6-[benzyl(2-cyanoethyl)amino]-5-nitro-pyrimidin-4-yl]isonipecotic acid ethyl ester Formula: C22H26N6O4 MolecularWeight: 438.47964

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCN(CC1)C2=C(C(=NC=N2)N(CCC#N)CC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1CCN(CC1)C2=C(C(=NC=N2)N(CCC#N)CC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H26N6O4/c1-2-32-22(29)18-9-13-26(14-10-18)20-19(28(30)31)21(25-16-24-20)27(12-6-11-23)15-17-7-4-3-5-8-17/h3-5,7-8,16,18H,2,6,9-10,12-15H2,1H3