methyl 2-[[6-(cycloheptylamino)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate

Systemtic Name: methyl 2-[[6-(cycloheptylamino)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate Openeye Name: methyl 2-[[6-(cycloheptylamino)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate CAS Name: 2-[[6-(cycloheptylamino)-5-nitro-4-pyrimidinyl]-methylamino]benzoic acid methyl ester IUPAC Name: methyl 2-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-methylamino]benzoate Traditional Name: 2-[[6-(cycloheptylamino)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoic acid methyl ester Formula: C20H25N5O4 MolecularWeight: 399.4436

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1=CC=CC=C1C(=O)OC)C2=NC=NC(=C2[N+](=O)[O-])NC3CCCCCC3

Isomeric SMILES

CN(C1=CC=CC=C1C(=O)OC)C2=NC=NC(=C2[N+](=O)[O-])NC3CCCCCC3

InChI

InChI=1S/C20H25N5O4/c1-24(16-12-8-7-11-15(16)20(26)29-2)19-17(25(27)28)18(21-13-22-19)23-14-9-5-3-4-6-10-14/h7-8,11-14H,3-6,9-10H2,1-2H3,(H,21,22,23)