2-[2-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]sulfanyl-5-cyano-6-phenyl-pyrimidin-4-olate

Systemtic Name: 2-[2-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]sulfanyl-5-cyano-6-phenyl-pyrimidin-4-olate Openeye Name: 2-[2-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-oxo-ethyl]sulfanyl-5-cyano-6-phenyl-pyrimidin-4-olate CAS Name: 2-[[2-[4-(1-adamantyl)-1-piperazin-4-iumyl]-2-oxoethyl]thio]-5-cyano-6-phenyl-4-pyrimidinolate IUPAC Name: 2-[2-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-oxoethyl]sulfanyl-5-cyano-6-phenylpyrimidin-4-olate Traditional Name: 2-[[2-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-keto-ethyl]thio]-5-cyano-6-phenyl-pyrimidin-4-olate Formula: C27H31N5O2S MolecularWeight: 489.63234

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1C23CC4CC(C2)CC(C4)C3)C(=O)CSC5=NC(=C(C(=N5)[O-])C#N)C6=CC=CC=C6

Isomeric SMILES

C1CN(CC[NH+]1C23CC4CC(C2)CC(C4)C3)C(=O)CSC5=NC(=C(C(=N5)[O-])C#N)C6=CC=CC=C6

InChI

InChI=1S/C27H31N5O2S/c28-16-22-24(21-4-2-1-3-5-21)29-26(30-25(22)34)35-17-23(33)31-6-8-32(9-7-31)27-13-18-10-19(14-27)12-20(11-18)15-27/h1-5,18-20H,6-15,17H2,(H,29,30,34)