methyl 2-[[6-[(3,5-dimethylphenyl)amino]-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate

Systemtic Name: methyl 2-[[6-[(3,5-dimethylphenyl)amino]-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate Openeye Name: methyl 2-[[6-(3,5-dimethylanilino)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate CAS Name: 2-[[6-(3,5-dimethylanilino)-5-nitro-4-pyrimidinyl]-methylamino]benzoic acid methyl ester IUPAC Name: methyl 2-[[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate Traditional Name: 2-[[6-(3,5-dimethylanilino)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoic acid methyl ester Formula: C21H21N5O4 MolecularWeight: 407.42254

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)NC2=C(C(=NC=N2)N(C)C3=CC=CC=C3C(=O)OC)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC(=CC(=C1)NC2=C(C(=NC=N2)N(C)C3=CC=CC=C3C(=O)OC)[N+](=O)[O-])C

InChI

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