ethyl 4-methyl-2-phenyl-6-(2-piperidin-1-ium-1-ylethylsulfanyl)pyrimidine-5-carboxylate

Systemtic Name: ethyl 4-methyl-2-phenyl-6-(2-piperidin-1-ium-1-ylethylsulfanyl)pyrimidine-5-carboxylate Openeye Name: ethyl 4-methyl-2-phenyl-6-(2-piperidin-1-ium-1-ylethylsulfanyl)pyrimidine-5-carboxylate CAS Name: 4-methyl-2-phenyl-6-[2-(1-piperidin-1-iumyl)ethylthio]-5-pyrimidinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-methyl-2-phenyl-6-(2-piperidin-1-ium-1-ylethylsulfanyl)pyrimidine-5-carboxylate Traditional Name: 4-methyl-2-phenyl-6-(2-piperidin-1-ium-1-ylethylthio)pyrimidine-5-carboxylic acid ethyl ester Formula: C21H28N3O2S+ MolecularWeight: 386.53092

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N=C(N=C1SCC[NH+]2CCCCC2)C3=CC=CC=C3)C

Isomeric SMILES

CCOC(=O)C1=C(N=C(N=C1SCC[NH+]2CCCCC2)C3=CC=CC=C3)C

InChI

InChI=1S/C21H27N3O2S/c1-3-26-21(25)18-16(2)22-19(17-10-6-4-7-11-17)23-20(18)27-15-14-24-12-8-5-9-13-24/h4,6-7,10-11H,3,5,8-9,12-15H2,1-2H3/p+1