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

Systemtic Name: methyl 2-[[6-(azepan-1-yl)-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: methyl 2-[[6-(azepan-1-yl)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 2-[[6-(1-azepanyl)-5-nitro-4-pyrimidinyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 2-[[6-(azepan-1-yl)-5-nitro-pyrimidin-4-yl]amino]benzoic acid methyl ester Formula: C18H21N5O4 MolecularWeight: 371.39044

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC2=NC=NC(=C2[N+](=O)[O-])N3CCCCCC3

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC2=NC=NC(=C2[N+](=O)[O-])N3CCCCCC3

InChI

InChI=1S/C18H21N5O4/c1-27-18(24)13-8-4-5-9-14(13)21-16-15(23(25)26)17(20-12-19-16)22-10-6-2-3-7-11-22/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,19,20,21)