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

Systemtic Name: 4-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[6-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-5-nitro-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[5-nitro-6-(4-piperonylpiperazino)pyrimidin-4-yl]amino]benzoic acid Formula: C23H22N6O6 MolecularWeight: 478.45738

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=C(C(=NC=N4)NC5=CC=C(C=C5)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=C(C(=NC=N4)NC5=CC=C(C=C5)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C23H22N6O6/c30-23(31)16-2-4-17(5-3-16)26-21-20(29(32)33)22(25-13-24-21)28-9-7-27(8-10-28)12-15-1-6-18-19(11-15)35-14-34-18/h1-6,11,13H,7-10,12,14H2,(H,30,31)(H,24,25,26)