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

Systemtic Name: 2-methylpropyl 4-[[6-(azepan-1-yl)-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 4-[[6-(azepan-1-yl)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-(1-azepanyl)-5-nitro-4-pyrimidinyl]amino]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-(azepan-1-yl)-5-nitro-pyrimidin-4-yl]amino]benzoic acid isobutyl ester Formula: C21H27N5O4 MolecularWeight: 413.47018

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC(=O)C1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCCCCC3

Isomeric SMILES

CC(C)COC(=O)C1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCCCCC3

InChI

InChI=1S/C21H27N5O4/c1-15(2)13-30-21(27)16-7-9-17(10-8-16)24-19-18(26(28)29)20(23-14-22-19)25-11-5-3-4-6-12-25/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,22,23,24)