[4-azanyl-6-[(2-methylphenyl)amino]-1,3,5-triazin-2-yl]methyl 4-bromanyl-3-nitro-benzoate

Systemtic Name: [4-azanyl-6-[(2-methylphenyl)amino]-1,3,5-triazin-2-yl]methyl 4-bromanyl-3-nitro-benzoate Openeye Name: [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-bromo-3-nitro-benzoate CAS Name: 4-bromo-3-nitrobenzoic acid [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl ester IUPAC Name: [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-bromo-3-nitrobenzoate Traditional Name: 4-bromo-3-nitro-benzoic acid [4-amino-6-(o-toluidino)-s-triazin-2-yl]methyl ester Formula: C18H15BrN6O4 MolecularWeight: 459.2535

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1NC2=NC(=NC(=N2)N)COC(=O)C3=CC(=C(C=C3)Br)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=CC=C1NC2=NC(=NC(=N2)N)COC(=O)C3=CC(=C(C=C3)Br)[N+](=O)[O-]

InChI

InChI=1S/C18H15BrN6O4/c1-10-4-2-3-5-13(10)21-18-23-15(22-17(20)24-18)9-29-16(26)11-6-7-12(19)14(8-11)25(27)28/h2-8H,9H2,1H3,(H3,20,21,22,23,24)