[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 3,5-dimethyl-2-nitro-benzoate

Systemtic Name: [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 3,5-dimethyl-2-nitro-benzoate Openeye Name: [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 3,5-dimethyl-2-nitro-benzoate CAS Name: 3,5-dimethyl-2-nitrobenzoic acid [3-[(4,6-dimethyl-2-pyrimidinyl)amino]phenyl] ester IUPAC Name: [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 3,5-dimethyl-2-nitrobenzoate Traditional Name: 3,5-dimethyl-2-nitro-benzoic acid [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] ester Formula: C21H20N4O4 MolecularWeight: 392.4079

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C(=O)OC2=CC=CC(=C2)NC3=NC(=CC(=N3)C)C)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC(=C(C(=C1)C(=O)OC2=CC=CC(=C2)NC3=NC(=CC(=N3)C)C)[N+](=O)[O-])C

InChI

InChI=1S/C21H20N4O4/c1-12-8-13(2)19(25(27)28)18(9-12)20(26)29-17-7-5-6-16(11-17)24-21-22-14(3)10-15(4)23-21/h5-11H,1-4H3,(H,22,23,24)