
 CHEMBL1956596

 35 36  0  0  0  0  0  0  0  0999 V2000
    2.8809   -1.0064    1.0522 C   0  0  0  0  0
    3.0495   -0.3775   -0.3223 C   0  0  0  0  0
    3.2423    1.1123   -0.2250 C   0  0  0  0  0
    2.1592    1.9630   -0.1534 C   0  0  0  0  0
    2.4209    3.3125   -0.0128 C   0  0  0  0  0
    3.6739    3.7830    0.0607 N   0  0  0  0  0
    4.6798    2.8902   -0.0248 C   0  0  0  0  0
    4.5084    1.5622   -0.1661 N   0  0  0  0  0
    6.0674    3.3993    0.0230 C   0  0  0  0  0
    7.1725    2.5281   -0.0754 C   0  0  0  0  0
    8.4889    3.0024   -0.0401 C   0  0  0  0  0
    8.7260    4.3654    0.0958 C   0  0  0  0  0
    7.6612    5.2555    0.1981 C   0  0  0  0  0
    6.3469    4.7730    0.1621 C   0  0  0  0  0
   10.5007    5.0123    0.1409 Br  0  0  0  0  0
    1.3175    4.1852    0.0867 N   0  0  0  0  0
    1.6800    5.5987    0.2701 C   0  0  0  0  0
    0.3917    6.4241    0.3809 C   0  0  0  0  0
   -0.4376    5.9116    1.4238 O   0  0  0  0  0
    2.7677   -2.0909    0.9616 H   0  0  0  0  0
    1.9951   -0.6140    1.5627 H   0  0  0  0  0
    3.7500   -0.8064    1.6883 H   0  0  0  0  0
    2.1795   -0.6018   -0.9507 H   0  0  0  0  0
    3.9191   -0.8214   -0.8216 H   0  0  0  0  0
    1.1440    1.5880   -0.1805 H   0  0  0  0  0
    7.0103    1.4561   -0.1835 H   0  0  0  0  0
    9.3130    2.2983   -0.1201 H   0  0  0  0  0
    7.8363    6.3220    0.3056 H   0  0  0  0  0
    5.5275    5.4868    0.2445 H   0  0  0  0  0
    0.7276    4.0474   -0.7319 H   0  0  0  0  0
    2.2807    5.9699   -0.5680 H   0  0  0  0  0
    2.2466    5.7101    1.2032 H   0  0  0  0  0
   -0.1785    6.3780   -0.5520 H   0  0  0  0  0
    0.6181    7.4713    0.6002 H   0  0  0  0  0
   -0.2519    4.9515    1.4560 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5 16  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 26  1  0  0  0
 11 12  2  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 28  1  0  0  0
 14 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 17 18  1  0  0  0
 17 31  1  0  0  0
 17 32  1  0  0  0
 18 19  1  0  0  0
 18 33  1  0  0  0
 18 34  1  0  0  0
 19 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1956596

>  <PubChem CID>
57402736

>  <Formula>
C14H16BrN3O

>  <Molecular Weight>
322.206000

>  <IUPAC Name>
2-[[2-(4-bromophenyl)-6-ethylpyrimidin-4-yl]amino]ethanol

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=CC(=NC(=N1)C2=CC=C(C=C2)Br)NCCO

>  <Isomeric SMILES>
CCC1=CC(=NC(=N1)C2=CC=C(C=C2)Br)NCCO

>  <InChI Std. ID>
InChI=1S/C14H16BrN3O/c1-2-12-9-13(16-7-8-19)18-14(17-12)10-3-5-11(15)6-4-10/h3-6,9,19H,2,7-8H2,1H3,(H,16,17,18)

>  <InChI Key>
AUHWOXORHMSFJY-UHFFFAOYSA-N

