[4-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 3-methylbutanoate

Systemtic Name: [4-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 3-methylbutanoate Openeye Name: [4-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 3-methylbutanoate CAS Name: 3-methylbutanoic acid [4-[[2-(methylthio)-6-phenyl-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [4-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 3-methylbutanoate Traditional Name: 3-methylbutyric acid [4-[[2-(methylthio)-6-phenyl-pyrimidin-4-yl]amino]phenyl] ester Formula: C22H23N3O2S MolecularWeight: 393.50192

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)OC1=CC=C(C=C1)NC2=NC(=NC(=C2)C3=CC=CC=C3)SC

Isomeric SMILES

CC(C)CC(=O)OC1=CC=C(C=C1)NC2=NC(=NC(=C2)C3=CC=CC=C3)SC

InChI

InChI=1S/C22H23N3O2S/c1-15(2)13-21(26)27-18-11-9-17(10-12-18)23-20-14-19(24-22(25-20)28-3)16-7-5-4-6-8-16/h4-12,14-15H,13H2,1-3H3,(H,23,24,25)