2-[[4-azanyl-2,6-bis[(3-chloranyl-2-fluoranyl-phenyl)methylsulfanyl]pyrimidin-5-yl]amino]ethanenitrile

Systemtic Name: 2-[[4-azanyl-2,6-bis[(3-chloranyl-2-fluoranyl-phenyl)methylsulfanyl]pyrimidin-5-yl]amino]ethanenitrile Openeye Name: 2-[[4-amino-2,6-bis[(3-chloro-2-fluoro-phenyl)methylsulfanyl]pyrimidin-5-yl]amino]acetonitrile CAS Name: 2-[[4-amino-2,6-bis[(3-chloro-2-fluorophenyl)methylthio]-5-pyrimidinyl]amino]acetonitrile IUPAC Name: 2-[[4-amino-2,6-bis[(3-chloro-2-fluorophenyl)methylsulfanyl]pyrimidin-5-yl]amino]acetonitrile Traditional Name: 2-[[4-amino-2,6-bis[(3-chloro-2-fluoro-benzyl)thio]pyrimidin-5-yl]amino]acetonitrile Formula: C20H15Cl2F2N5S2 MolecularWeight: 498.399406

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C(=C1)Cl)F)CSC2=NC(=NC(=C2NCC#N)N)SCC3=C(C(=CC=C3)Cl)F

Isomeric SMILES

C1=CC(=C(C(=C1)Cl)F)CSC2=NC(=NC(=C2NCC#N)N)SCC3=C(C(=CC=C3)Cl)F

InChI

InChI=1S/C20H15Cl2F2N5S2/c21-13-5-1-3-11(15(13)23)9-30-19-17(27-8-7-25)18(26)28-20(29-19)31-10-12-4-2-6-14(22)16(12)24/h1-6,27H,8-10H2,(H2,26,28,29)