2-methylpropyl 4-[[6-(3-imidazol-1-ylpropylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate

Systemtic Name: 2-methylpropyl 4-[[6-(3-imidazol-1-ylpropylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 4-[[6-(3-imidazol-1-ylpropylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-[3-(1-imidazolyl)propylamino]-5-nitro-4-pyrimidinyl]amino]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-(3-imidazol-1-ylpropylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid isobutyl ester Formula: C21H25N7O4 MolecularWeight: 439.4677

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NCCCN3C=CN=C3)[N+](=O)[O-]

Isomeric SMILES

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NCCCN3C=CN=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H25N7O4/c1-15(2)12-32-21(29)16-4-6-17(7-5-16)26-20-18(28(30)31)19(24-13-25-20)23-8-3-10-27-11-9-22-14-27/h4-7,9,11,13-15H,3,8,10,12H2,1-2H3,(H2,23,24,25,26)