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

Systemtic Name: [4-azanyl-6-[(4-fluorophenyl)amino]-1,3,5-triazin-2-yl]methyl 5-nitro-2-pyrrolidin-1-yl-benzoate Openeye Name: [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-nitro-2-pyrrolidin-1-yl-benzoate CAS Name: 5-nitro-2-(1-pyrrolidinyl)benzoic acid [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl ester IUPAC Name: [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-nitro-2-pyrrolidin-1-ylbenzoate Traditional Name: 5-nitro-2-pyrrolidino-benzoic acid [4-amino-6-(4-fluoroanilino)-s-triazin-2-yl]methyl ester Formula: C21H20FN7O4 MolecularWeight: 453.426403

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H20FN7O4/c22-13-3-5-14(6-4-13)24-21-26-18(25-20(23)27-21)12-33-19(30)16-11-15(29(31)32)7-8-17(16)28-9-1-2-10-28/h3-8,11H,1-2,9-10,12H2,(H3,23,24,25,26,27)