ethyl 4-[[6-(butylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate

Systemtic Name: ethyl 4-[[6-(butylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: ethyl 4-[[6-(butylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-(butylamino)-5-nitro-4-pyrimidinyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[6-(butylamino)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-(butylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid ethyl ester Formula: C17H21N5O4 MolecularWeight: 359.37974

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC1=NC=NC(=C1[N+](=O)[O-])NC2=CC=C(C=C2)C(=O)OCC

Isomeric SMILES

CCCCNC1=NC=NC(=C1[N+](=O)[O-])NC2=CC=C(C=C2)C(=O)OCC

InChI

InChI=1S/C17H21N5O4/c1-3-5-10-18-15-14(22(24)25)16(20-11-19-15)21-13-8-6-12(7-9-13)17(23)26-4-2/h6-9,11H,3-5,10H2,1-2H3,(H2,18,19,20,21)