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Home> Encyclopedia > Hot Product Listed 5   > 5-Pyrimidinecarboxamide,2-amino-N-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]oct-3-yl]-4-methoxy-, exo...
685084-54-2 structure

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

Iupac Name:2-[(Z)-1-azabicyclo[2.2.1]heptan-3-ylideneamino]oxyacetonitrile
CAS No.:685084-54-2
Molecular Weight:165.196
Molecular Formula:C16H13NO3 (isomer)
Names and Identifiers
Synonyms

2-Amino-N-(8-(cyclohexylmethyl)-3-beta-nortropanyl)-4-methoxy-5-pyrimi dinecarboxamide

Inchi
InChI=1S/C8H11N3O/c9-2-4-12-10-8-6-11-3-1-7(8)5-11/h7H,1,3-6H2/b10-8+
InChkey
YRRDUAKMLWKHMJ-CSKARUKUSA-N
Canonical Smiles
C1CN2CC1C(=NOCC#N)C2
Properties
Flash Point
312.7°C
Computational chemical data
  • Molecular Weight:165.196g/mol
  • Molecular Formula:C16H13NO3
  • Compound Is Canonicalized:True
  • Exact Mass:165.09
  • Monoisotopic Mass:165.09
  • Complexity:252
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:48.6A^2
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzIAAAAAAAAAAAAAAAAAAAAWLAAAAsAAAAAAAAAAAAAAAAHgAEAAAADQjhgAYAAAMQAAAw BQAgAAAAAAAAAAAAAAA4AAAAAAIAgAAEAAAAAACAAAAQAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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