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

Systemtic Name: dimethyl 5-[[5-nitro-6-[(phenylmethyl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[[6-(benzylamino)-5-nitro-pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate CAS Name: 5-[[5-nitro-6-[(phenylmethyl)amino]-4-pyrimidinyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate Traditional Name: 5-[[6-(benzylamino)-5-nitro-pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C21H19N5O6 MolecularWeight: 437.40546

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)NC2=C(C(=NC=N2)NCC3=CC=CC=C3)[N+](=O)[O-])C(=O)OC

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)NC2=C(C(=NC=N2)NCC3=CC=CC=C3)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C21H19N5O6/c1-31-20(27)14-8-15(21(28)32-2)10-16(9-14)25-19-17(26(29)30)18(23-12-24-19)22-11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H2,22,23,24,25)