2-methylpropyl 4-[[6-[(3-bromophenyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoate

Systemtic Name: 2-methylpropyl 4-[[6-[(3-bromophenyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 4-[[6-(3-bromoanilino)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-(3-bromoanilino)-5-nitro-4-pyrimidinyl]amino]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-(3-bromoanilino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid isobutyl ester Formula: C21H20BrN5O4 MolecularWeight: 486.3186

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NC3=CC(=CC=C3)Br)[N+](=O)[O-]

Isomeric SMILES

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NC3=CC(=CC=C3)Br)[N+](=O)[O-]

InChI

InChI=1S/C21H20BrN5O4/c1-13(2)11-31-21(28)14-6-8-16(9-7-14)25-19-18(27(29)30)20(24-12-23-19)26-17-5-3-4-15(22)10-17/h3-10,12-13H,11H2,1-2H3,(H2,23,24,25,26)