methyl 2-[[6-(butylamino)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate

Systemtic Name: methyl 2-[[6-(butylamino)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate Openeye Name: methyl 2-[[6-(butylamino)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate CAS Name: 2-[[6-(butylamino)-5-nitro-4-pyrimidinyl]-methylamino]benzoic acid methyl ester IUPAC Name: methyl 2-[[6-(butylamino)-5-nitropyrimidin-4-yl]-methylamino]benzoate Traditional Name: 2-[[6-(butylamino)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoic acid methyl ester Formula: C17H21N5O4 MolecularWeight: 359.37974

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC1=C(C(=NC=N1)N(C)C2=CC=CC=C2C(=O)OC)[N+](=O)[O-]

Isomeric SMILES

CCCCNC1=C(C(=NC=N1)N(C)C2=CC=CC=C2C(=O)OC)[N+](=O)[O-]

InChI

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