
 CHEMBL3701920

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.2984    1.6632    3.1855 C   0  0  0  0  0
    2.5977    1.4701    2.4203 C   0  0  0  0  0
    3.7551    2.2203    3.0816 C   0  0  0  0  0
    5.0370    2.0207    2.3355 C   0  0  0  0  0
    5.8576    0.9449    2.5635 C   0  0  0  0  0
    6.9908    0.7148    1.8774 N   0  0  0  0  0
    7.3298    1.5894    0.9160 C   0  0  0  0  0
    6.6058    2.6843    0.6333 N   0  0  0  0  0
    5.4705    2.8684    1.3398 C   0  0  0  0  0
    8.4908    1.4108    0.1667 N   0  0  0  0  0
    9.2957    0.2831   -0.0367 C   0  0  0  0  0
   10.5804    0.4405   -0.5721 C   0  0  0  0  0
   11.4473   -0.6531   -0.7140 C   0  0  0  0  0
   11.0630   -1.9377   -0.3007 C   0  0  0  0  0
    9.7769   -2.0945    0.2223 C   0  0  0  0  0
    8.9158   -1.0021    0.3567 C   0  0  0  0  0
   12.0356   -3.0988   -0.4327 C   0  0  0  0  0
   11.9632   -4.2008    0.6654 C   0  0  0  0  0
   10.8753   -5.1837    0.4913 N   0  0  0  0  0
   10.9075   -5.6966   -0.8849 C   0  0  0  0  0
   10.8902   -4.5676   -1.9250 C   0  0  0  0  0
   11.9925   -3.6673   -1.7557 O   0  0  0  0  0
    0.4847    1.1219    2.6925 H   0  0  0  0  0
    1.0238    2.7217    3.2314 H   0  0  0  0  0
    1.3863    1.2850    4.2090 H   0  0  0  0  0
    2.4632    1.8182    1.3889 H   0  0  0  0  0
    2.8236    0.3980    2.3649 H   0  0  0  0  0
    3.8816    1.8792    4.1170 H   0  0  0  0  0
    3.5267    3.2917    3.1414 H   0  0  0  0  0
    5.6270    0.1986    3.3201 H   0  0  0  0  0
    4.9010    3.7505    1.0606 H   0  0  0  0  0
    8.6265    2.1914   -0.4570 H   0  0  0  0  0
   10.9304    1.4258   -0.8696 H   0  0  0  0  0
   12.4371   -0.4893   -1.1357 H   0  0  0  0  0
    9.4130   -3.0689    0.5380 H   0  0  0  0  0
    7.9272   -1.1889    0.7653 H   0  0  0  0  0
   13.0409   -2.6663   -0.3395 H   0  0  0  0  0
   11.8795   -3.7434    1.6577 H   0  0  0  0  0
   12.9093   -4.7577    0.6489 H   0  0  0  0  0
   11.0046   -5.9514    1.1487 H   0  0  0  0  0
   11.8122   -6.3023   -1.0166 H   0  0  0  0  0
   10.0439   -6.3511   -1.0410 H   0  0  0  0  0
   10.9771   -4.9997   -2.9274 H   0  0  0  0  0
    9.9466   -4.0118   -1.8979 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>
CHEMBL3701920

>  <PubChem CID>
68325454

>  <Formula>
C17H22N4O

>  <Molecular Weight>
298.390000

>  <IUPAC Name>
N-[4-[(2S)-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-/m1/s1

>  <InChI Key>
FAXHLOSHIRXFOH-MRXNPFEDSA-N

