6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-ethylphenyl)ethyl]-5-nitro-pyrimidin-4-amine

Systemtic Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-ethylphenyl)ethyl]-5-nitro-pyrimidin-4-amine Openeye Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-ethylphenyl)ethyl]-5-nitro-pyrimidin-4-amine CAS Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-N-[2-(4-ethylphenyl)ethyl]-5-nitro-4-pyrimidinamine IUPAC Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-ethylphenyl)ethyl]-5-nitropyrimidin-4-amine Traditional Name: 2-(4-ethylphenyl)ethyl-[5-nitro-6-(4-piperonylpiperazino)pyrimidin-4-yl]amine Formula: C26H30N6O4 MolecularWeight: 490.5542

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)CCNC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CCC1=CC=C(C=C1)CCNC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C26H30N6O4/c1-2-19-3-5-20(6-4-19)9-10-27-25-24(32(33)34)26(29-17-28-25)31-13-11-30(12-14-31)16-21-7-8-22-23(15-21)36-18-35-22/h3-8,15,17H,2,9-14,16,18H2,1H3,(H,27,28,29)