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

Systemtic Name: methyl 2-[[6-(3-imidazol-1-ylpropylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: methyl 2-[[6-(3-imidazol-1-ylpropylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 2-[[6-[3-(1-imidazolyl)propylamino]-5-nitro-4-pyrimidinyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 2-[[6-(3-imidazol-1-ylpropylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid methyl ester Formula: C18H19N7O4 MolecularWeight: 397.38796

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC2=C(C(=NC=N2)NCCCN3C=CN=C3)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC2=C(C(=NC=N2)NCCCN3C=CN=C3)[N+](=O)[O-]

InChI

InChI=1S/C18H19N7O4/c1-29-18(26)13-5-2-3-6-14(13)23-17-15(25(27)28)16(21-11-22-17)20-7-4-9-24-10-8-19-12-24/h2-3,5-6,8,10-12H,4,7,9H2,1H3,(H2,20,21,22,23)