N-[(2R)-2-(azepan-1-ium-1-yl)-2-(4-methylphenyl)ethyl]-5-chloranyl-2-methylsulfanyl-pyrimidine-4-carboxamide

Systemtic Name: N-[(2R)-2-(azepan-1-ium-1-yl)-2-(4-methylphenyl)ethyl]-5-chloranyl-2-methylsulfanyl-pyrimidine-4-carboxamide Openeye Name: N-[(2R)-2-(azepan-1-ium-1-yl)-2-(p-tolyl)ethyl]-5-chloro-2-methylsulfanyl-pyrimidine-4-carboxamide CAS Name: N-[(2R)-2-(1-azepan-1-iumyl)-2-(4-methylphenyl)ethyl]-5-chloro-2-(methylthio)-4-pyrimidinecarboxamide IUPAC Name: N-[(2R)-2-(azepan-1-ium-1-yl)-2-(4-methylphenyl)ethyl]-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide Traditional Name: N-[(2R)-2-(azepan-1-ium-1-yl)-2-(p-tolyl)ethyl]-5-chloro-2-(methylthio)pyrimidine-4-carboxamide Formula: C21H28ClN4OS+ MolecularWeight: 419.99122

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(CNC(=O)C2=NC(=NC=C2Cl)SC)[NH+]3CCCCCC3

Isomeric SMILES

CC1=CC=C(C=C1)[C@H](CNC(=O)C2=NC(=NC=C2Cl)SC)[NH+]3CCCCCC3

InChI

InChI=1S/C21H27ClN4OS/c1-15-7-9-16(10-8-15)18(26-11-5-3-4-6-12-26)14-23-20(27)19-17(22)13-24-21(25-19)28-2/h7-10,13,18H,3-6,11-12,14H2,1-2H3,(H,23,27)/p+1/t18-/m0/s1