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

Systemtic Name: 4-methyl-2-phenyl-6-(2-piperidin-1-ium-1-ylethylsulfanyl)pyrimidine-5-carboxylate Openeye Name: 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-pyrimidinecarboxylate IUPAC Name: 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-carboxylate Formula: C19H23N3O2S MolecularWeight: 357.46982

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)C2=CC=CC=C2)SCC[NH+]3CCCCC3)C(=O)[O-]

Isomeric SMILES

CC1=C(C(=NC(=N1)C2=CC=CC=C2)SCC[NH+]3CCCCC3)C(=O)[O-]

InChI

InChI=1S/C19H23N3O2S/c1-14-16(19(23)24)18(25-13-12-22-10-6-3-7-11-22)21-17(20-14)15-8-4-2-5-9-15/h2,4-5,8-9H,3,6-7,10-13H2,1H3,(H,23,24)