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Home> Encyclopedia > Hot Product Listed 5   > 5-Pyrimidinecarboxamide,2-ethyl-4-methoxy-N-[8-(phenylmethyl)-8-azabicyclo[3.2.1]oct-3-yl]-, exo- (9...
745791-59-7 structure

5-Pyrimidinecarboxamide,2-ethyl-4-methoxy-N-[8-(phenylmethyl)-8-azabicyclo[3.2.1]oct-3-yl]-, exo- (9CI)

Iupac Name:2-(1-adamantyl)-N-(3-imino-1H-isoindol-2-yl)acetamide
CAS No.:745791-59-7
Molecular Weight:323.44
Molecular Formula:C11H6F3NO3S (isomer)
Names and Identifiers
Synonyms

5-Pyrimidinecarboxamide, N-(8-benzyl-3-beta-nortropanyl)-2-ethyl-4-met hoxy-

Inchi
InChI=1S/C20H25N3O/c21-19-17-4-2-1-3-16(17)12-23(19)22-18(24)11-20-8-13-5-14(9-20)7-15(6-13)10-20/h1-4,13-15,21H,5-12H2,(H,22,24)
InChkey
HJRRHPQXXWIXOM-UHFFFAOYSA-N
Canonical Smiles
C1C2CC3CC1CC(C2)(C3)CC(=O)NN4CC5=CC=CC=C5C4=N
Properties
Density
1.49
Boiling Point
322.3°C at 760 mmHg
Flash Point
332.2°C
Computational chemical data
  • Molecular Weight:323.44g/mol
  • Molecular Formula:C11H6F3NO3S
  • Compound Is Canonicalized:True
  • Exact Mass:323.2
  • Monoisotopic Mass:323.2
  • Complexity:516
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:56.2A^2
  • Heavy Atom Count:24
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAAwYMGDAAAAAFgBAAAAHgAYAAAADwDBmAQxAIJiAACo AiNyMACCAACgAAAbqAEoBJgIILKAmRGEIAhgkACIiAcYiMCPgAAAAAAQAAAAAAQAACAAAAAAAAAA AA==
 
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