
 BDBM6698

 38 40  0  0  0  0  0  0  0  0999 V2000
    1.5351    0.2629   -0.7106 C   0  0  0  0  0
    0.3039    0.9323   -0.0878 C   0  0  0  0  0
   -0.8943    0.1676   -0.2902 O   0  0  0  0  0
   -0.7788   -1.1952    0.1822 C   0  0  0  0  0
    0.4726   -1.8560   -0.4637 C   0  0  0  0  0
    1.7275   -1.1133   -0.2197 N   0  0  0  0  0
   -0.8971   -1.2854    1.7019 C   0  0  0  0  0
   -0.4372   -2.3949    2.4236 C   0  0  0  0  0
   -0.5814   -2.4473    3.8129 C   0  0  0  0  0
   -1.1854   -1.4166    4.5437 C   0  0  0  0  0
   -1.6730   -0.3288    3.8187 C   0  0  0  0  0
   -1.5531   -0.2749    2.4239 C   0  0  0  0  0
   -1.2311   -1.4966    5.9405 N   0  0  0  0  0
   -1.3728   -0.5302    6.9274 C   0  0  0  0  0
   -1.4213   -0.9813    8.1917 N   0  0  0  0  0
   -1.5301   -0.0648    9.1771 C   0  0  0  0  0
   -1.5742    1.2892    8.9558 C   0  0  0  0  0
   -1.5050    1.6577    7.6364 C   0  0  0  0  0
   -1.4113    0.7769    6.6221 N   0  0  0  0  0
   -1.6801    2.2928   10.0415 C   0  0  0  0  0
   -0.5989    3.1175   10.0955 F   0  0  0  0  0
   -2.7610    3.1067    9.8954 F   0  0  0  0  0
   -1.7923    1.7428   11.2812 F   0  0  0  0  0
   -0.1109   -3.5245    4.4639 F   0  0  0  0  0
    1.4292    0.2367   -1.8018 H   0  0  0  0  0
    2.4298    0.8534   -0.4873 H   0  0  0  0  0
    0.1448    1.9115   -0.5512 H   0  0  0  0  0
    0.4572    1.1048    0.9832 H   0  0  0  0  0
   -1.6610   -1.7157   -0.2122 H   0  0  0  0  0
    0.6015   -2.8904   -0.1324 H   0  0  0  0  0
    0.3209   -1.9041   -1.5502 H   0  0  0  0  0
    1.8813   -1.0729    0.7898 H   0  0  0  0  0
    0.0375   -3.2414    1.9384 H   0  0  0  0  0
   -2.1761    0.4929    4.3210 H   0  0  0  0  0
   -1.9733    0.5859    1.9045 H   0  0  0  0  0
   -1.0301   -2.4008    6.3463 H   0  0  0  0  0
   -1.5792   -0.4816   10.1808 H   0  0  0  0  0
   -1.5209    2.7020    7.3324 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>
BDBM6698

>  <PubChem CID>
68325631

>  <Formula>
C15H14F4N4O

>  <Molecular Weight>
342.298000

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

>  <InChI Key>
CMBJWMKALAVUQV-CYBMUJFWSA-N

