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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CCOC(=O)C1=CC(=CC=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

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