ethyl 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitro-pyrimidin-4-yl]piperidine-3-carboxylate

Systemtic Name: ethyl 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitro-pyrimidin-4-yl]piperidine-3-carboxylate Openeye Name: ethyl 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitro-pyrimidin-4-yl]piperidine-3-carboxylate CAS Name: 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitro-4-pyrimidinyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate Traditional Name: 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitro-pyrimidin-4-yl]nipecotic acid ethyl ester Formula: C19H21N5O6 MolecularWeight: 415.39994

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCCN(C1)C2=C(C(=NC=N2)NC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1CCCN(C1)C2=C(C(=NC=N2)NC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

InChI

InChI=1S/C19H21N5O6/c1-2-28-19(25)12-4-3-7-23(9-12)18-16(24(26)27)17(20-10-21-18)22-13-5-6-14-15(8-13)30-11-29-14/h5-6,8,10,12H,2-4,7,9,11H2,1H3,(H,20,21,22)