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

Systemtic Name: dimethyl 5-[[5-nitro-6-(phenethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[[5-nitro-6-(phenethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate CAS Name: 5-[[5-nitro-6-(phenethylamino)-4-pyrimidinyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[[5-nitro-6-(phenethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate Traditional Name: 5-[[5-nitro-6-(phenethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C22H21N5O6 MolecularWeight: 451.43204

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)NC2=C(C(=NC=N2)NCCC3=CC=CC=C3)[N+](=O)[O-])C(=O)OC

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)NC2=C(C(=NC=N2)NCCC3=CC=CC=C3)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C22H21N5O6/c1-32-21(28)15-10-16(22(29)33-2)12-17(11-15)26-20-18(27(30)31)19(24-13-25-20)23-9-8-14-6-4-3-5-7-14/h3-7,10-13H,8-9H2,1-2H3,(H2,23,24,25,26)