(4-azanyl-6-phenylazanyl-1,3,5-triazin-2-yl)methyl 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: (4-azanyl-6-phenylazanyl-1,3,5-triazin-2-yl)methyl 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: (4-amino-6-anilino-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-anilino-1,3,5-triazin-2-yl)methyl ester IUPAC Name: (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid (4-amino-6-anilino-s-triazin-2-yl)methyl ester Formula: C21H21N7O4 MolecularWeight: 435.43594

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C2=C(C=C(C=C2)C(=O)OCC3=NC(=NC(=N3)NC4=CC=CC=C4)N)[N+](=O)[O-]

Isomeric SMILES

C1CCN(C1)C2=C(C=C(C=C2)C(=O)OCC3=NC(=NC(=N3)NC4=CC=CC=C4)N)[N+](=O)[O-]

InChI

InChI=1S/C21H21N7O4/c22-20-24-18(25-21(26-20)23-15-6-2-1-3-7-15)13-32-19(29)14-8-9-16(17(12-14)28(30)31)27-10-4-5-11-27/h1-3,6-9,12H,4-5,10-11,13H2,(H3,22,23,24,25,26)