4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-ethylpiperazin-1-yl)-5-nitro-pyrimidine

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-ethylpiperazin-1-yl)-5-nitro-pyrimidine Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-ethylpiperazin-1-yl)-5-nitro-pyrimidine CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-(4-ethyl-1-piperazinyl)-5-nitropyrimidine IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine Traditional Name: 4-(4-ethylpiperazino)-5-nitro-6-(4-piperonylpiperazino)pyrimidine Formula: C22H29N7O4 MolecularWeight: 455.51016

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CCN(CC1)C2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CCN1CCN(CC1)C2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C22H29N7O4/c1-2-25-5-9-27(10-6-25)21-20(29(30)31)22(24-15-23-21)28-11-7-26(8-12-28)14-17-3-4-18-19(13-17)33-16-32-18/h3-4,13,15H,2,5-12,14,16H2,1H3