methyl 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate

Systemtic Name: methyl 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate Openeye Name: methyl 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate CAS Name: 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-5-nitro-4-pyrimidinyl]-methylamino]benzoic acid methyl ester IUPAC Name: methyl 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-methylamino]benzoate Traditional Name: 2-[methyl-[5-nitro-6-(4-piperonylpiperazino)pyrimidin-4-yl]amino]benzoic acid methyl ester Formula: C25H26N6O6 MolecularWeight: 506.51054

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1=CC=CC=C1C(=O)OC)C2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CN(C1=CC=CC=C1C(=O)OC)C2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C25H26N6O6/c1-28(19-6-4-3-5-18(19)25(32)35-2)23-22(31(33)34)24(27-15-26-23)30-11-9-29(10-12-30)14-17-7-8-20-21(13-17)37-16-36-20/h3-8,13,15H,9-12,14,16H2,1-2H3