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

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

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=NC(=C(C(=N2)NCC3=CC=CC=C3)[N+](=O)[O-])N

Isomeric SMILES

C1CCCN(CC1)C2=NC(=C(C(=N2)NCC3=CC=CC=C3)[N+](=O)[O-])N

InChI

InChI=1S/C17H22N6O2/c18-15-14(23(24)25)16(19-12-13-8-4-3-5-9-13)21-17(20-15)22-10-6-1-2-7-11-22/h3-5,8-9H,1-2,6-7,10-12H2,(H3,18,19,20,21)