dimethyl 5-[[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-[[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[[5-nitro-6-[2-(1-piperidyl)ethylamino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate CAS Name: 5-[[5-nitro-6-[2-(1-piperidinyl)ethylamino]-4-pyrimidinyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate Traditional Name: 5-[[5-nitro-6-(2-piperidinoethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C21H26N6O6 MolecularWeight: 458.46774

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)NC2=C(C(=NC=N2)NCCN3CCCCC3)[N+](=O)[O-])C(=O)OC

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)NC2=C(C(=NC=N2)NCCN3CCCCC3)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C21H26N6O6/c1-32-20(28)14-10-15(21(29)33-2)12-16(11-14)25-19-17(27(30)31)18(23-13-24-19)22-6-9-26-7-4-3-5-8-26/h10-13H,3-9H2,1-2H3,(H2,22,23,24,25)