dimethyl 2-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanoylamino]benzene-1,4-dicarboxylate

Systemtic Name: dimethyl 2-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanoylamino]benzene-1,4-dicarboxylate Openeye Name: dimethyl 2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate CAS Name: 2-[[1-oxo-2-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]ethyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate Traditional Name: 2-[[2-[4-(2-pyrimidyl)piperazin-1-ium-1-yl]acetyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester Formula: C20H24N5O5+ MolecularWeight: 414.43506

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)C(=O)OC)NC(=O)C[NH+]2CCN(CC2)C3=NC=CC=N3

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)C(=O)OC)NC(=O)C[NH+]2CCN(CC2)C3=NC=CC=N3

InChI

InChI=1S/C20H23N5O5/c1-29-18(27)14-4-5-15(19(28)30-2)16(12-14)23-17(26)13-24-8-10-25(11-9-24)20-21-6-3-7-22-20/h3-7,12H,8-11,13H2,1-2H3,(H,23,26)/p+1