
 CHEMBL3701991

 44 46  0  0  0  0  0  0  0  0999 V2000
    4.5041    3.5398    4.4565 C   0  0  0  0  0
    3.5840    3.6450    3.2477 C   0  0  0  0  0
    3.6043    2.3952    2.3623 C   0  0  0  0  0
    4.9344    2.0929    1.7466 C   0  0  0  0  0
    5.5975    0.9094    1.9747 C   0  0  0  0  0
    6.7897    0.6012    1.4324 N   0  0  0  0  0
    7.3577    1.5052    0.6228 C   0  0  0  0  0
    6.7917    2.6899    0.3374 N   0  0  0  0  0
    5.5930    2.9532    0.8972 C   0  0  0  0  0
    8.5960    1.2810    0.0277 N   0  0  0  0  0
    9.4265    0.1613   -0.0730 C   0  0  0  0  0
   10.6877    0.3074   -0.6667 C   0  0  0  0  0
   11.5800   -0.7676   -0.7746 C   0  0  0  0  0
   11.2401   -2.0317   -0.2820 C   0  0  0  0  0
    9.9878   -2.1771    0.3297 C   0  0  0  0  0
    9.1020   -1.0979    0.4381 C   0  0  0  0  0
   12.1525   -3.2456   -0.3711 C   0  0  0  0  0
   13.4803   -3.1122   -1.1682 C   0  0  0  0  0
   14.5261   -2.3337   -0.4742 N   0  0  0  0  0
   14.7025   -2.8771    0.8820 C   0  0  0  0  0
   13.3777   -2.9773    1.6509 C   0  0  0  0  0
   12.4180   -3.7772    0.9455 O   0  0  0  0  0
    4.3828    4.4185    5.0983 H   0  0  0  0  0
    5.5556    3.4912    4.1563 H   0  0  0  0  0
    4.2734    2.6504    5.0516 H   0  0  0  0  0
    3.8520    4.5346    2.6664 H   0  0  0  0  0
    2.5583    3.7992    3.6039 H   0  0  0  0  0
    2.8718    2.5155    1.5542 H   0  0  0  0  0
    3.2614    1.5360    2.9533 H   0  0  0  0  0
    5.1862    0.1411    2.6235 H   0  0  0  0  0
    5.1704    3.9172    0.6267 H   0  0  0  0  0
    8.8433    2.0865   -0.5280 H   0  0  0  0  0
   10.9999    1.2762   -1.0513 H   0  0  0  0  0
   12.5483   -0.5861   -1.2348 H   0  0  0  0  0
    9.6939   -3.1402    0.7436 H   0  0  0  0  0
    8.1491   -1.2743    0.9261 H   0  0  0  0  0
   11.5676   -4.0179   -0.8890 H   0  0  0  0  0
   13.2951   -2.6723   -2.1542 H   0  0  0  0  0
   13.8792   -4.1207   -1.3405 H   0  0  0  0  0
   15.4031   -2.4149   -0.9868 H   0  0  0  0  0
   15.1541   -3.8738    0.8062 H   0  0  0  0  0
   15.3993   -2.2389    1.4350 H   0  0  0  0  0
   13.5534   -3.4608    2.6175 H   0  0  0  0  0
   12.9590   -1.9857    1.8567 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 36  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3701991

>  <PubChem CID>
68325676

>  <Formula>
C17H22N4O

>  <Molecular Weight>
298.390000

>  <IUPAC Name>
N-[4-[(2R)-morpholin-2-yl]phenyl]-5-propylpyrimidin-2-amine

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC1=CN=C(N=C1)NC2=CC=C(C=C2)C3CNCCO3

>  <Isomeric SMILES>
CCCC1=CN=C(N=C1)NC2=CC=C(C=C2)[C@@H]3CNCCO3

>  <InChI Std. ID>
InChI=1S/C17H22N4O/c1-2-3-13-10-19-17(20-11-13)21-15-6-4-14(5-7-15)16-12-18-8-9-22-16/h4-7,10-11,16,18H,2-3,8-9,12H2,1H3,(H,19,20,21)/t16-/m0/s1

>  <InChI Key>
FAXHLOSHIRXFOH-INIZCTEOSA-N

