4-[(4-tert-butylphenyl)amino]-2-(phenylmethylsulfanyl)-6-pyridin-3-yl-pyrimidine-5-carbonitrile

Systemtic Name: 4-[(4-tert-butylphenyl)amino]-2-(phenylmethylsulfanyl)-6-pyridin-3-yl-pyrimidine-5-carbonitrile Openeye Name: 2-benzylsulfanyl-4-(4-tert-butylanilino)-6-(3-pyridyl)pyrimidine-5-carbonitrile CAS Name: 4-(4-tert-butylanilino)-2-(phenylmethylthio)-6-(3-pyridinyl)-5-pyrimidinecarbonitrile IUPAC Name: 2-benzylsulfanyl-4-(4-tert-butylanilino)-6-pyridin-3-ylpyrimidine-5-carbonitrile Traditional Name: 2-(benzylthio)-4-(4-tert-butylanilino)-6-(3-pyridyl)pyrimidine-5-carbonitrile Formula: C27H25N5S MolecularWeight: 451.5859

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)NC2=NC(=NC(=C2C#N)C3=CN=CC=C3)SCC4=CC=CC=C4

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)NC2=NC(=NC(=C2C#N)C3=CN=CC=C3)SCC4=CC=CC=C4

InChI

InChI=1S/C27H25N5S/c1-27(2,3)21-11-13-22(14-12-21)30-25-23(16-28)24(20-10-7-15-29-17-20)31-26(32-25)33-18-19-8-5-4-6-9-19/h4-15,17H,18H2,1-3H3,(H,30,31,32)