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

Systemtic Name: methyl 2-[[6-(azepan-1-yl)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate Openeye Name: methyl 2-[[6-(azepan-1-yl)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate CAS Name: 2-[[6-(1-azepanyl)-5-nitro-4-pyrimidinyl]-methylamino]benzoic acid methyl ester IUPAC Name: methyl 2-[[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]-methylamino]benzoate Traditional Name: 2-[[6-(azepan-1-yl)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoic acid methyl ester Formula: C19H23N5O4 MolecularWeight: 385.41702

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1=CC=CC=C1C(=O)OC)C2=NC=NC(=C2[N+](=O)[O-])N3CCCCCC3

Isomeric SMILES

CN(C1=CC=CC=C1C(=O)OC)C2=NC=NC(=C2[N+](=O)[O-])N3CCCCCC3

InChI

InChI=1S/C19H23N5O4/c1-22(15-10-6-5-9-14(15)19(25)28-2)17-16(24(26)27)18(21-13-20-17)23-11-7-3-4-8-12-23/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3