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

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-ethylphenoxy)-5-nitro-pyrimidine Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-ethylphenoxy)-5-nitro-pyrimidine CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-(4-ethylphenoxy)-5-nitropyrimidine IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-ethylphenoxy)-5-nitropyrimidine Traditional Name: 4-(4-ethylphenoxy)-5-nitro-6-(4-piperonylpiperazino)pyrimidine Formula: C24H25N5O5 MolecularWeight: 463.4858

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)OC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CCC1=CC=C(C=C1)OC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C24H25N5O5/c1-2-17-3-6-19(7-4-17)34-24-22(29(30)31)23(25-15-26-24)28-11-9-27(10-12-28)14-18-5-8-20-21(13-18)33-16-32-20/h3-8,13,15H,2,9-12,14,16H2,1H3