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

Systemtic Name: ethyl 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: ethyl 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 3-[[6-[3-(1-imidazolyl)propylamino]-5-nitro-4-pyrimidinyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid ethyl ester Formula: C19H21N7O4 MolecularWeight: 411.41454

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H21N7O4/c1-2-30-19(27)14-5-3-6-15(11-14)24-18-16(26(28)29)17(22-12-23-18)21-7-4-9-25-10-8-20-13-25/h3,5-6,8,10-13H,2,4,7,9H2,1H3,(H2,21,22,23,24)