
 BDBM6566

 38 40  0  0  0  0  0  0  0  0999 V2000
    1.8306   -1.2986   -0.7201 C   0  0  0  0  0
    1.4250   -0.1997    0.2708 C   0  0  0  0  0
    0.0448    0.1614    0.1244 O   0  0  0  0  0
   -0.8392   -0.9708    0.2824 C   0  0  0  0  0
   -0.4151   -2.1172   -0.6777 C   0  0  0  0  0
    1.0067   -2.5117   -0.5712 N   0  0  0  0  0
   -1.0161   -1.2925    1.7603 C   0  0  0  0  0
   -0.8734   -2.5724    2.3038 C   0  0  0  0  0
   -1.0406   -2.7775    3.6769 C   0  0  0  0  0
   -1.3630   -1.7379    4.5609 C   0  0  0  0  0
   -1.5531   -0.4725    4.0052 C   0  0  0  0  0
   -1.3724   -0.2504    2.6329 C   0  0  0  0  0
   -1.5334   -2.0279    5.9206 N   0  0  0  0  0
   -1.9363   -1.2559    7.0020 C   0  0  0  0  0
   -1.5820   -1.7130    8.2145 N   0  0  0  0  0
   -1.9337   -0.9722    9.2869 C   0  0  0  0  0
   -2.6501    0.1955    9.2028 C   0  0  0  0  0
   -2.9994    0.5652    7.9291 C   0  0  0  0  0
   -2.6490   -0.1313    6.8301 N   0  0  0  0  0
   -3.0313    1.0062   10.3850 C   0  0  0  0  0
   -2.6390    2.3044   10.2738 F   0  0  0  0  0
   -4.3766    1.0389   10.5827 F   0  0  0  0  0
   -2.4923    0.5532   11.5498 F   0  0  0  0  0
   -0.8715   -4.0195    4.1600 F   0  0  0  0  0
    1.7286   -0.9281   -1.7471 H   0  0  0  0  0
    2.8831   -1.5618   -0.5725 H   0  0  0  0  0
    2.0198    0.7000    0.0836 H   0  0  0  0  0
    1.6189   -0.5081    1.3048 H   0  0  0  0  0
   -1.8233   -0.6283   -0.0640 H   0  0  0  0  0
   -1.0485   -2.9995   -0.5378 H   0  0  0  0  0
   -0.5819   -1.7812   -1.7095 H   0  0  0  0  0
    1.1720   -2.8895    0.3615 H   0  0  0  0  0
   -0.6321   -3.4388    1.6965 H   0  0  0  0  0
   -1.8209    0.3778    4.6254 H   0  0  0  0  0
   -1.5060    0.7587    2.2453 H   0  0  0  0  0
   -1.0891   -2.8788    6.2417 H   0  0  0  0  0
   -1.6001   -1.3714   10.2429 H   0  0  0  0  0
   -3.5829    1.4614    7.7333 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
M  END

>  <Chemical Name>
BDBM6566

>  <PubChem CID>
68325609

>  <Formula>
C15H14F4N4O

>  <Molecular Weight>
342.298000

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

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1COC(CN1)C2=CC(=C(C=C2)NC3=NC=C(C=N3)C(F)(F)F)F

>  <Isomeric SMILES>
C1CO[C@@H](CN1)C2=CC(=C(C=C2)NC3=NC=C(C=N3)C(F)(F)F)F

>  <InChI Std. ID>
InChI=1S/C15H14F4N4O/c16-11-5-9(13-8-20-3-4-24-13)1-2-12(11)23-14-21-6-10(7-22-14)15(17,18)19/h1-2,5-7,13,20H,3-4,8H2,(H,21,22,23)/t13-/m0/s1

>  <InChI Key>
CMBJWMKALAVUQV-ZDUSSCGKSA-N

