4-[[4-(dimethylamino)-3-methyl-cyclohexyl]-(pyrimidin-2-ylamino)methyl]-3-nitro-benzamide

Systemtic Name: 4-[[4-(dimethylamino)-3-methyl-cyclohexyl]-(pyrimidin-2-ylamino)methyl]-3-nitro-benzamide Openeye Name: 4-[[4-(dimethylamino)-3-methyl-cyclohexyl]-(pyrimidin-2-ylamino)methyl]-3-nitro-benzamide CAS Name: 4-[[4-(dimethylamino)-3-methylcyclohexyl]-(2-pyrimidinylamino)methyl]-3-nitrobenzamide IUPAC Name: 4-[[4-(dimethylamino)-3-methylcyclohexyl]-(pyrimidin-2-ylamino)methyl]-3-nitrobenzamide Traditional Name: 4-[[4-(dimethylamino)-3-methyl-cyclohexyl]-(2-pyrimidylamino)methyl]-3-nitro-benzamide Formula: C21H28N6O3 MolecularWeight: 412.48542

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(CCC1N(C)C)C(C2=C(C=C(C=C2)C(=O)N)[N+](=O)[O-])NC3=NC=CC=N3

Isomeric SMILES

CC1CC(CCC1N(C)C)C(C2=C(C=C(C=C2)C(=O)N)[N+](=O)[O-])NC3=NC=CC=N3

InChI

InChI=1S/C21H28N6O3/c1-13-11-14(6-8-17(13)26(2)3)19(25-21-23-9-4-10-24-21)16-7-5-15(20(22)28)12-18(16)27(29)30/h4-5,7,9-10,12-14,17,19H,6,8,11H2,1-3H3,(H2,22,28)(H,23,24,25)