[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 4-(dimethylamino)-3-nitro-benzoate

Systemtic Name: [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 4-(dimethylamino)-3-nitro-benzoate Openeye Name: [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 4-(dimethylamino)-3-nitro-benzoate CAS Name: 4-(dimethylamino)-3-nitrobenzoic acid [4-[(4,6-dimethyl-2-pyrimidinyl)amino]phenyl] ester IUPAC Name: [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 4-(dimethylamino)-3-nitrobenzoate Traditional Name: 4-(dimethylamino)-3-nitro-benzoic acid [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] ester Formula: C21H21N5O4 MolecularWeight: 407.42254

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)NC2=CC=C(C=C2)OC(=O)C3=CC(=C(C=C3)N(C)C)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC(=NC(=N1)NC2=CC=C(C=C2)OC(=O)C3=CC(=C(C=C3)N(C)C)[N+](=O)[O-])C

InChI

InChI=1S/C21H21N5O4/c1-13-11-14(2)23-21(22-13)24-16-6-8-17(9-7-16)30-20(27)15-5-10-18(25(3)4)19(12-15)26(28)29/h5-12H,1-4H3,(H,22,23,24)