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

Systemtic Name: N-[(2R)-2-(azepan-1-ium-1-yl)-2-(4-methylphenyl)ethyl]-5-chloranyl-2-ethylsulfanyl-pyrimidine-4-carboxamide Openeye Name: N-[(2R)-2-(azepan-1-ium-1-yl)-2-(p-tolyl)ethyl]-5-chloro-2-ethylsulfanyl-pyrimidine-4-carboxamide CAS Name: N-[(2R)-2-(1-azepan-1-iumyl)-2-(4-methylphenyl)ethyl]-5-chloro-2-(ethylthio)-4-pyrimidinecarboxamide IUPAC Name: N-[(2R)-2-(azepan-1-ium-1-yl)-2-(4-methylphenyl)ethyl]-5-chloro-2-ethylsulfanylpyrimidine-4-carboxamide Traditional Name: N-[(2R)-2-(azepan-1-ium-1-yl)-2-(p-tolyl)ethyl]-5-chloro-2-(ethylthio)pyrimidine-4-carboxamide Formula: C22H30ClN4OS+ MolecularWeight: 434.0178

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1=NC=C(C(=N1)C(=O)NCC(C2=CC=C(C=C2)C)[NH+]3CCCCCC3)Cl

Isomeric SMILES

CCSC1=NC=C(C(=N1)C(=O)NC[C@@H](C2=CC=C(C=C2)C)[NH+]3CCCCCC3)Cl

InChI

InChI=1S/C22H29ClN4OS/c1-3-29-22-25-14-18(23)20(26-22)21(28)24-15-19(17-10-8-16(2)9-11-17)27-12-6-4-5-7-13-27/h8-11,14,19H,3-7,12-13,15H2,1-2H3,(H,24,28)/p+1/t19-/m0/s1