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

Systemtic Name: dimethyl 5-[[6-(cycloheptylamino)-5-nitro-pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[[6-(cycloheptylamino)-5-nitro-pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate CAS Name: 5-[[6-(cycloheptylamino)-5-nitro-4-pyrimidinyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate Traditional Name: 5-[[6-(cycloheptylamino)-5-nitro-pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C21H25N5O6 MolecularWeight: 443.4531

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)NC2=C(C(=NC=N2)NC3CCCCCC3)[N+](=O)[O-])C(=O)OC

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)NC2=C(C(=NC=N2)NC3CCCCCC3)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C21H25N5O6/c1-31-20(27)13-9-14(21(28)32-2)11-16(10-13)25-19-17(26(29)30)18(22-12-23-19)24-15-7-5-3-4-6-8-15/h9-12,15H,3-8H2,1-2H3,(H2,22,23,24,25)