N4-(furan-2-ylmethyl)-5-nitro-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyrimidine-4,6-diamine

Systemtic Name: N4-(furan-2-ylmethyl)-5-nitro-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyrimidine-4,6-diamine Openeye Name: 2-(4-benzylpiperazin-4-ium-1-yl)-N4-(2-furylmethyl)-5-nitro-pyrimidine-4,6-diamine CAS Name: N4-(2-furanylmethyl)-5-nitro-2-[4-(phenylmethyl)-1-piperazin-4-iumyl]pyrimidine-4,6-diamine IUPAC Name: 2-(4-benzylpiperazin-4-ium-1-yl)-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine Traditional Name: [6-amino-2-(4-benzylpiperazin-4-ium-1-yl)-5-nitro-pyrimidin-4-yl]-(2-furfuryl)amine Formula: C20H24N7O3+ MolecularWeight: 410.44966

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=NC(=C(C(=N3)NCC4=CC=CO4)[N+](=O)[O-])N

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=NC(=C(C(=N3)NCC4=CC=CO4)[N+](=O)[O-])N

InChI

InChI=1S/C20H23N7O3/c21-18-17(27(28)29)19(22-13-16-7-4-12-30-16)24-20(23-18)26-10-8-25(9-11-26)14-15-5-2-1-3-6-15/h1-7,12H,8-11,13-14H2,(H3,21,22,23,24)/p+1