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

Systemtic Name: dimethyl 5-[[6-(azepan-1-yl)-5-nitro-pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[[6-(azepan-1-yl)-5-nitro-pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate CAS Name: 5-[[6-(1-azepanyl)-5-nitro-4-pyrimidinyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate Traditional Name: 5-[[6-(azepan-1-yl)-5-nitro-pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C20H23N5O6 MolecularWeight: 429.42652

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCCCCC3)C(=O)OC

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCCCCC3)C(=O)OC

InChI

InChI=1S/C20H23N5O6/c1-30-19(26)13-9-14(20(27)31-2)11-15(10-13)23-17-16(25(28)29)18(22-12-21-17)24-7-5-3-4-6-8-24/h9-12H,3-8H2,1-2H3,(H,21,22,23)