
 CHEMBL3701972

 47 49  0  0  0  0  0  0  0  0999 V2000
    3.5005    6.2653   -1.6662 C   0  0  0  0  0
    3.2281    5.1165   -0.7393 C   0  0  0  0  0
    4.3016    4.3467   -0.4609 N   0  0  0  0  0
    4.1513    3.2831    0.3409 C   0  0  0  0  0
    2.9761    2.9422    0.8819 N   0  0  0  0  0
    1.9239    3.7382    0.6020 C   0  0  0  0  0
    1.9735    4.8580   -0.2107 C   0  0  0  0  0
    0.7528    5.7010   -0.4894 C   0  0  0  0  0
   -0.3228    4.9009   -1.2299 C   0  0  0  0  0
    0.1870    6.3181    0.7927 C   0  0  0  0  0
    5.2187    2.4341    0.6141 N   0  0  0  0  0
    6.5889    2.5382    0.3529 C   0  0  0  0  0
    7.2160    3.7410    0.0180 C   0  0  0  0  0
    8.5771    3.7873   -0.3020 C   0  0  0  0  0
    9.3584    2.6233   -0.3179 C   0  0  0  0  0
    8.7317    1.4136    0.0020 C   0  0  0  0  0
    7.3695    1.3754    0.3325 C   0  0  0  0  0
   10.8291    2.7426   -0.6866 C   0  0  0  0  0
   11.7254    1.4787   -0.5667 C   0  0  0  0  0
   11.5206    0.4843   -1.6395 N   0  0  0  0  0
   11.6218    1.1628   -2.9422 C   0  0  0  0  0
   10.6972    2.3840   -3.0362 C   0  0  0  0  0
   10.9756    3.3333   -1.9970 O   0  0  0  0  0
    3.3232    7.2163   -1.1566 H   0  0  0  0  0
    2.8677    6.1972   -2.5559 H   0  0  0  0  0
    4.5425    6.2540   -2.0017 H   0  0  0  0  0
    0.9959    3.4246    1.0735 H   0  0  0  0  0
    1.0226    6.5389   -1.1422 H   0  0  0  0  0
   -0.7247    4.0873   -0.6157 H   0  0  0  0  0
    0.0805    4.4592   -2.1486 H   0  0  0  0  0
   -1.1601    5.5503   -1.5109 H   0  0  0  0  0
   -0.1790    5.5566    1.4892 H   0  0  0  0  0
   -0.6502    6.9861    0.5609 H   0  0  0  0  0
    0.9509    6.9073    1.3118 H   0  0  0  0  0
    4.9002    1.6298    1.1305 H   0  0  0  0  0
    6.6596    4.6735    0.0108 H   0  0  0  0  0
    9.0250    4.7462   -0.5596 H   0  0  0  0  0
    9.2792    0.4749   -0.0225 H   0  0  0  0  0
    6.9157    0.4115    0.5500 H   0  0  0  0  0
   11.2497    3.4755    0.0148 H   0  0  0  0  0
   11.5830    0.9962    0.4061 H   0  0  0  0  0
   12.7749    1.7991   -0.6111 H   0  0  0  0  0
   12.2423   -0.2327   -1.5767 H   0  0  0  0  0
   12.6606    1.4807   -3.0949 H   0  0  0  0  0
   11.3729    0.4517   -3.7362 H   0  0  0  0  0
   10.8617    2.8924   -3.9916 H   0  0  0  0  0
    9.6422    2.0903   -3.0030 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 11  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3701972

>  <PubChem CID>
68325419

>  <Formula>
C18H24N4O

>  <Molecular Weight>
312.417000

>  <IUPAC Name>
4-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]-5-propan-2-ylpyrimidin-2-amine

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC(=NC=C1C(C)C)NC2=CC=C(C=C2)C3CNCCO3

>  <Isomeric SMILES>
CC1=NC(=NC=C1C(C)C)NC2=CC=C(C=C2)[C@H]3CNCCO3

>  <InChI Std. ID>
InChI=1S/C18H24N4O/c1-12(2)16-10-20-18(21-13(16)3)22-15-6-4-14(5-7-15)17-11-19-8-9-23-17/h4-7,10,12,17,19H,8-9,11H2,1-3H3,(H,20,21,22)/t17-/m1/s1

>  <InChI Key>
BTSKXINOIBFKMC-QGZVFWFLSA-N

