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Home > Encyclopedia > 4-(4-aMino-6-chloropyriMidin-2-ylaMino)benzonitrile

4-(4-aMino-6-chloropyriMidin-2-ylaMino)benzonitrile

4-(4-aMino-6-chloropyriMidin-2-ylaMino)benzonitrile structure

4-(4-aMino-6-chloropyriMidin-2-ylaMino)benzonitrile 

structure
  • CAS No:

    1398507-08-8

  • Formula:

    C11H8ClN5

  • Chemical Name:

    4-(4-aMino-6-chloropyriMidin-2-ylaMino)benzonitrile

  • Synonyms:

    4-((4-Amino-6-chloropyrimidin-2-yl)amino)benzonitrile;4-(4-amino-6-chloropyrimidin-2-ylamino)benzonitrile;4-[(4-amino-6-chloropyrimidin-2-yl)amino]benzonitrile;Benzonitrile, 4-[(4-amino-6-chloro-2-pyrimidinyl)amino]-;CHEMBL4066948;SCHEMBL13730341;DTXSID60856126;QC-47;MFCD24682776;ZINC94568771

  • Categories:

    Chemical Reagents  >  Organic Reagents

4-(4-aMino-6-chloropyriMidin-2-ylaMino)benzonitrile Basic Attributes

245.66772

245.047

DTXSID60856126

Characteristics

87.6

2.4

4-(4-aMino-6-chloropyriMidin-2-ylaMino)benzonitrile Use and Manufacturing

Preparation of 4-(4-amino-6-chloropyrimidin-2-ylamino)benzonitrile (Compound la)To a solution of 4-aminobenzonitrile (ABN; 7 g; 59.3 mmol) in 2-butanol (190 ml), 2, 6- dichloropyrimidin-4-amine (DCAP; 10.2 g; 62.2 mmol) was added at room temperature. The resulting suspension was heated to reflux (102 °C) and stirred for 20 hours. The suspension was then cooled to 20-25 °C and stirred for lhour at 20-25 °C. A solid was separated from the suspension by filtration and washed with 2-butanol (20 ml) and dried (2h/ 50 °C/ 10 mbar). Yield: 12.20 g (73.0 percent) of 4-(4-amino-6-chloropyrimidin-2-ylamino)benzonitrile hydrochloride.Purity (HPLC/ MS): 99.0 Area percentExample 3

Computed Properties

Molecular Weight:245.67
XLogP3:2.4
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:2
Exact Mass:245.0468230
Monoisotopic Mass:245.0468230
Topological Polar Surface Area:87.6
Heavy Atom Count:17
Complexity:294
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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