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

Systemtic Name: ethyl 4-[[6-(azepan-1-yl)-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: ethyl 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 ethyl ester IUPAC Name: ethyl 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 ethyl ester Formula: C19H23N5O4 MolecularWeight: 385.41702

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H23N5O4/c1-2-28-19(25)14-7-9-15(10-8-14)22-17-16(24(26)27)18(21-13-20-17)23-11-5-3-4-6-12-23/h7-10,13H,2-6,11-12H2,1H3,(H,20,21,22)