2-[4,6-bis(azanyl)pyrimidin-2-yl]sulfanyl-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]ethanone

Systemtic Name: 2-[4,6-bis(azanyl)pyrimidin-2-yl]sulfanyl-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]ethanone Openeye Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-ethanone CAS Name: 2-[(4,6-diamino-2-pyrimidinyl)thio]-1-[4-(phenylmethyl)-1-piperazin-4-iumyl]ethanone IUPAC Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone Traditional Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-[(4,6-diaminopyrimidin-2-yl)thio]ethanone Formula: C17H23N6OS+ MolecularWeight: 359.46912

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)CSC3=NC(=CC(=N3)N)N

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)CSC3=NC(=CC(=N3)N)N

InChI

InChI=1S/C17H22N6OS/c18-14-10-15(19)21-17(20-14)25-12-16(24)23-8-6-22(7-9-23)11-13-4-2-1-3-5-13/h1-5,10H,6-9,11-12H2,(H4,18,19,20,21)/p+1