2-(azepan-1-yl)-N4-(3-methylphenyl)-5-nitro-pyrimidine-4,6-diamine

Systemtic Name: 2-(azepan-1-yl)-N4-(3-methylphenyl)-5-nitro-pyrimidine-4,6-diamine Openeye Name: 2-(azepan-1-yl)-N4-(m-tolyl)-5-nitro-pyrimidine-4,6-diamine CAS Name: 2-(1-azepanyl)-N4-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine IUPAC Name: 2-(azepan-1-yl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine Traditional Name: [6-amino-2-(azepan-1-yl)-5-nitro-pyrimidin-4-yl]-(m-tolyl)amine Formula: C17H22N6O2 MolecularWeight: 342.39558

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NC2=NC(=NC(=C2[N+](=O)[O-])N)N3CCCCCC3

Isomeric SMILES

CC1=CC(=CC=C1)NC2=NC(=NC(=C2[N+](=O)[O-])N)N3CCCCCC3

InChI

InChI=1S/C17H22N6O2/c1-12-7-6-8-13(11-12)19-16-14(23(24)25)15(18)20-17(21-16)22-9-4-2-3-5-10-22/h6-8,11H,2-5,9-10H2,1H3,(H3,18,19,20,21)