
 CHEMBL3702009

 45 48  0  0  0  0  0  0  0  0999 V2000
    0.9789   -0.6633   -0.1736 C   0  0  0  0  0
    2.4541   -0.3702   -0.2512 C   0  0  0  0  0
    2.9405    0.9510   -0.3658 C   0  0  0  0  0
    4.3289    1.1318   -0.3807 C   0  0  0  0  0
    5.2185    0.0515   -0.3322 C   0  0  0  0  0
    4.7477   -1.2586   -0.2523 C   0  0  0  0  0
    3.3572   -1.4512   -0.2048 C   0  0  0  0  0
    5.6607   -2.4738   -0.2048 C   0  0  0  0  0
    7.1751   -2.2689   -0.4973 C   0  0  0  0  0
    7.9356   -1.6607    0.6128 N   0  0  0  0  0
    7.6619   -2.4126    1.8468 C   0  0  0  0  0
    6.1580   -2.5497    2.1215 C   0  0  0  0  0
    5.4806   -3.1943    1.0333 O   0  0  0  0  0
    2.0475    2.0305   -0.3781 N   0  0  0  0  0
    2.2026    3.4002   -0.1852 C   0  0  0  0  0
    3.3397    3.9206    0.2969 N   0  0  0  0  0
    3.3754    5.2532    0.5027 C   0  0  0  0  0
    2.3323    6.1220    0.2533 C   0  0  0  0  0
    1.2210    5.4778   -0.2571 C   0  0  0  0  0
    1.1243    4.1470   -0.4729 N   0  0  0  0  0
    2.4188    7.6035    0.4862 C   0  0  0  0  0
    1.3336    8.3290    1.2460 C   0  0  0  0  0
    2.6748    8.1239    1.8825 C   0  0  0  0  0
    0.4959   -0.4191   -1.1250 H   0  0  0  0  0
    0.5151   -0.0856    0.6322 H   0  0  0  0  0
    0.7881   -1.7210    0.0370 H   0  0  0  0  0
    4.7556    2.1285   -0.4495 H   0  0  0  0  0
    6.2831    0.2695   -0.3457 H   0  0  0  0  0
    2.9742   -2.4675   -0.1136 H   0  0  0  0  0
    5.2963   -3.1475   -0.9924 H   0  0  0  0  0
    7.3140   -1.6678   -1.4028 H   0  0  0  0  0
    7.6199   -3.2527   -0.6987 H   0  0  0  0  0
    8.9322   -1.7025    0.4037 H   0  0  0  0  0
    8.1088   -3.4106    1.7592 H   0  0  0  0  0
    8.1442   -1.9062    2.6889 H   0  0  0  0  0
    6.0062   -3.1705    3.0103 H   0  0  0  0  0
    5.6982   -1.5757    2.3241 H   0  0  0  0  0
    1.1056    1.8465   -0.6858 H   0  0  0  0  0
    4.3193    5.6206    0.8978 H   0  0  0  0  0
    0.3280    6.0410   -0.5162 H   0  0  0  0  0
    2.8860    8.1666   -0.3203 H   0  0  0  0  0
    0.4974    7.7681    1.6493 H   0  0  0  0  0
    1.0738    9.3318    0.9240 H   0  0  0  0  0
    3.3237    8.9855    1.9919 H   0  0  0  0  0
    2.7351    7.4219    2.7075 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  2  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 29  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3702009

>  <PubChem CID>
68325457

>  <Formula>
C18H22N4O

>  <Molecular Weight>
310.401000

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

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC(=C1)C2CNCCO2)NC3=NC=C(C=N3)C4CC4

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)[C@H]2CNCCO2)NC3=NC=C(C=N3)C4CC4

>  <InChI Std. ID>
InChI=1S/C18H22N4O/c1-12-8-14(17-11-19-6-7-23-17)4-5-16(12)22-18-20-9-15(10-21-18)13-2-3-13/h4-5,8-10,13,17,19H,2-3,6-7,11H2,1H3,(H,20,21,22)/t17-/m1/s1

>  <InChI Key>
JOUBDIHHQWSQRJ-QGZVFWFLSA-N

