6-(azepan-1-yl)-N2-[(4-methylphenyl)methyl]-5-nitro-pyrimidine-2,4-diamine

Systemtic Name: 6-(azepan-1-yl)-N2-[(4-methylphenyl)methyl]-5-nitro-pyrimidine-2,4-diamine Openeye Name: 6-(azepan-1-yl)-5-nitro-N2-(p-tolylmethyl)pyrimidine-2,4-diamine CAS Name: 6-(1-azepanyl)-N2-[(4-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine IUPAC Name: 6-(azepan-1-yl)-2-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine Traditional Name: [4-amino-6-(azepan-1-yl)-5-nitro-pyrimidin-2-yl]-(4-methylbenzyl)amine Formula: C18H24N6O2 MolecularWeight: 356.42216

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CNC2=NC(=C(C(=N2)N)[N+](=O)[O-])N3CCCCCC3

Isomeric SMILES

CC1=CC=C(C=C1)CNC2=NC(=C(C(=N2)N)[N+](=O)[O-])N3CCCCCC3

InChI

InChI=1S/C18H24N6O2/c1-13-6-8-14(9-7-13)12-20-18-21-16(19)15(24(25)26)17(22-18)23-10-4-2-3-5-11-23/h6-9H,2-5,10-12H2,1H3,(H3,19,20,21,22)