4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(2,3-dimethylphenoxy)-5-nitro-pyrimidine

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(2,3-dimethylphenoxy)-5-nitro-pyrimidine Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(2,3-dimethylphenoxy)-5-nitro-pyrimidine CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-(2,3-dimethylphenoxy)-5-nitropyrimidine IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(2,3-dimethylphenoxy)-5-nitropyrimidine Traditional Name: 4-(2,3-dimethylphenoxy)-5-nitro-6-(4-piperonylpiperazino)pyrimidine Formula: C24H25N5O5 MolecularWeight: 463.4858

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)OC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC5=C(C=C4)OCO5)C

Isomeric SMILES

CC1=C(C(=CC=C1)OC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC5=C(C=C4)OCO5)C

InChI

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