ethyl 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]-(pyridin-2-ylmethyl)amino]ethanoate

Systemtic Name: ethyl 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]-(pyridin-2-ylmethyl)amino]ethanoate Openeye Name: ethyl 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]-(2-pyridylmethyl)amino]acetate CAS Name: 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-5-nitro-4-pyrimidinyl]-(2-pyridinylmethyl)amino]acetic acid ethyl ester IUPAC Name: ethyl 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-(pyridin-2-ylmethyl)amino]acetate Traditional Name: 2-[[5-nitro-6-(4-piperonylpiperazino)pyrimidin-4-yl]-(2-pyridylmethyl)amino]acetic acid ethyl ester Formula: C26H29N7O6 MolecularWeight: 535.55176

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CN(CC1=CC=CC=N1)C2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CCOC(=O)CN(CC1=CC=CC=N1)C2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C26H29N7O6/c1-2-37-23(34)16-32(15-20-5-3-4-8-27-20)26-24(33(35)36)25(28-17-29-26)31-11-9-30(10-12-31)14-19-6-7-21-22(13-19)39-18-38-21/h3-8,13,17H,2,9-12,14-16,18H2,1H3