3-butyl-8-[[[4-chloranyl-3-(trifluoromethyl)phenyl]amino]methyl]-7-ethyl-purine-2,6-dione

Systemtic Name: 3-butyl-8-[[[4-chloranyl-3-(trifluoromethyl)phenyl]amino]methyl]-7-ethyl-purine-2,6-dione Openeye Name: 3-butyl-8-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-7-ethyl-purine-2,6-dione CAS Name: 3-butyl-8-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-7-ethylpurine-2,6-dione IUPAC Name: 3-butyl-8-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-7-ethylpurine-2,6-dione Traditional Name: 3-butyl-8-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-7-ethyl-xanthine Formula: C19H21ClF3N5O2 MolecularWeight: 443.85055

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CNC3=CC(=C(C=C3)Cl)C(F)(F)F)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CNC3=CC(=C(C=C3)Cl)C(F)(F)F)CC

InChI

InChI=1S/C19H21ClF3N5O2/c1-3-5-8-28-16-15(17(29)26-18(28)30)27(4-2)14(25-16)10-24-11-6-7-13(20)12(9-11)19(21,22)23/h6-7,9,24H,3-5,8,10H2,1-2H3,(H,26,29,30)