55482
  CDK     1011211437

 28 30  0  0  0  0  0  0  0  0999 V2000
   13.2583   -0.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0 
  2 17  2  0  0  0  0 
  3 11  1  0  0  0  0 
  3 14  1  0  0  0  0 
  4 14  1  0  0  0  0 
  4 17  1  0  0  0  0 
  5 12  2  0  0  0  0 
  5 22  1  0  0  0  0 
  6 14  2  0  0  0  0 
  6 21  1  0  0  0  0 
  7 25  1  0  0  0  0 
  7 27  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 18  2  0  0  0  0 
 13 19  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 15 21  2  0  0  0  0 
 16 20  1  0  0  0  0 
 18 23  1  0  0  0  0 
 20 24  1  0  0  0  0 
 20 25  2  0  0  0  0 
 22 23  2  0  0  0  0 
 24 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  END
> <ID>
CHEBI:180882

> <NAME>
Temelastine

> <STAR>
2

> <IUPAC_NAME>
2-[4-(5-bromo-3-methylpyridin-2-yl)butylamino]-5-[(6-methylpyridin-3-yl)methyl]-1H-pyrimidin-6-one

> <FORMULA>
C21H24BrN5O

> <MASS>
442.361

> <MONOISOTOPIC_MASS>
441.11642

> <CHARGE>
0

> <SMILES>
BrC=1C=C(C(=NC1)CCCCNC=2NC(=O)C(CC=3C=CC(=NC3)C)=CN2)C

> <INCHI>
InChI=1S/C21H24BrN5O/c1-14-9-18(22)13-25-19(14)5-3-4-8-23-21-26-12-17(20(28)27-21)10-16-7-6-15(2)24-11-16/h6-7,9,11-13H,3-5,8,10H2,1-2H3,(H2,23,26,27,28)

> <INCHIKEY>
OGEAASSLWZDQBM-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
86181-42-2

> <CHEMIDPLUS>
86181-42-2

> <KEGG_DRUG_ACCESSION>
D06063

$$$$