N4-(3-chlorophenyl)-5-nitro-2-[4-(phenylmethyl)piperazin-1-yl]pyrimidine-4,6-diamine

Systemtic Name: N4-(3-chlorophenyl)-5-nitro-2-[4-(phenylmethyl)piperazin-1-yl]pyrimidine-4,6-diamine Openeye Name: 2-(4-benzylpiperazin-1-yl)-N4-(3-chlorophenyl)-5-nitro-pyrimidine-4,6-diamine CAS Name: N4-(3-chlorophenyl)-5-nitro-2-[4-(phenylmethyl)-1-piperazinyl]pyrimidine-4,6-diamine IUPAC Name: 2-(4-benzylpiperazin-1-yl)-4-N-(3-chlorophenyl)-5-nitropyrimidine-4,6-diamine Traditional Name: [6-amino-2-(4-benzylpiperazino)-5-nitro-pyrimidin-4-yl]-(3-chlorophenyl)amine Formula: C21H22ClN7O2 MolecularWeight: 439.89808

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC=CC=C2)C3=NC(=C(C(=N3)NC4=CC(=CC=C4)Cl)[N+](=O)[O-])N

Isomeric SMILES

C1CN(CCN1CC2=CC=CC=C2)C3=NC(=C(C(=N3)NC4=CC(=CC=C4)Cl)[N+](=O)[O-])N

InChI

InChI=1S/C21H22ClN7O2/c22-16-7-4-8-17(13-16)24-20-18(29(30)31)19(23)25-21(26-20)28-11-9-27(10-12-28)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H3,23,24,25,26)