2-[[6-(4-tert-butylphenyl)-5-cyano-2-methylsulfanyl-pyrimidin-4-yl]amino]ethyl propanoate

Systemtic Name: 2-[[6-(4-tert-butylphenyl)-5-cyano-2-methylsulfanyl-pyrimidin-4-yl]amino]ethyl propanoate Openeye Name: 2-[[6-(4-tert-butylphenyl)-5-cyano-2-methylsulfanyl-pyrimidin-4-yl]amino]ethyl propanoate CAS Name: propanoic acid 2-[[6-(4-tert-butylphenyl)-5-cyano-2-(methylthio)-4-pyrimidinyl]amino]ethyl ester IUPAC Name: 2-[[6-(4-tert-butylphenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]ethyl propanoate Traditional Name: propionic acid 2-[[6-(4-tert-butylphenyl)-5-cyano-2-(methylthio)pyrimidin-4-yl]amino]ethyl ester Formula: C21H26N4O2S MolecularWeight: 398.52174

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)OCCNC1=NC(=NC(=C1C#N)C2=CC=C(C=C2)C(C)(C)C)SC

Isomeric SMILES

CCC(=O)OCCNC1=NC(=NC(=C1C#N)C2=CC=C(C=C2)C(C)(C)C)SC

InChI

InChI=1S/C21H26N4O2S/c1-6-17(26)27-12-11-23-19-16(13-22)18(24-20(25-19)28-5)14-7-9-15(10-8-14)21(2,3)4/h7-10H,6,11-12H2,1-5H3,(H,23,24,25)