4-[(4-tert-butylphenyl)methylsulfanyl]-2-cyclopentyl-6-methyl-pyrimidine-5-carboxylate

Systemtic Name: 4-[(4-tert-butylphenyl)methylsulfanyl]-2-cyclopentyl-6-methyl-pyrimidine-5-carboxylate Openeye Name: 4-[(4-tert-butylphenyl)methylsulfanyl]-2-cyclopentyl-6-methyl-pyrimidine-5-carboxylate CAS Name: 4-[(4-tert-butylphenyl)methylthio]-2-cyclopentyl-6-methyl-5-pyrimidinecarboxylate IUPAC Name: 4-[(4-tert-butylphenyl)methylsulfanyl]-2-cyclopentyl-6-methylpyrimidine-5-carboxylate Traditional Name: 4-[(4-tert-butylbenzyl)thio]-2-cyclopentyl-6-methyl-pyrimidine-5-carboxylate Formula: C22H27N2O2S- MolecularWeight: 383.52698

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)C2CCCC2)SCC3=CC=C(C=C3)C(C)(C)C)C(=O)[O-]

Isomeric SMILES

CC1=C(C(=NC(=N1)C2CCCC2)SCC3=CC=C(C=C3)C(C)(C)C)C(=O)[O-]

InChI

InChI=1S/C22H28N2O2S/c1-14-18(21(25)26)20(24-19(23-14)16-7-5-6-8-16)27-13-15-9-11-17(12-10-15)22(2,3)4/h9-12,16H,5-8,13H2,1-4H3,(H,25,26)/p-1