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

Systemtic Name: [4-azanyl-6-[(2-methylphenyl)amino]-1,3,5-triazin-2-yl]methyl 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic 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 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [4-amino-6-(o-toluidino)-s-triazin-2-yl]methyl ester Formula: C22H23N7O4 MolecularWeight: 449.46252

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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)N4CCCC4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=CC=C1NC2=NC(=NC(=N2)N)COC(=O)C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-]

InChI

InChI=1S/C22H23N7O4/c1-14-6-2-3-7-16(14)24-22-26-19(25-21(23)27-22)13-33-20(30)15-8-9-17(18(12-15)29(31)32)28-10-4-5-11-28/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H3,23,24,25,26,27)