
 CHEMBL386290

 51 53  0  0  0  0  0  0  0  0999 V2000
    5.3104   -1.2341   -2.4050 C   0  0  0  0  0
    5.0713   -0.7715   -0.9804 C   0  0  0  0  0
    5.6964    0.5897   -0.7362 C   0  0  0  0  0
    6.8360    0.6710   -0.2886 O   0  0  0  0  0
    4.8680    1.6386   -1.0959 N   0  0  0  0  0
    5.1501    3.0188   -1.0047 C   0  0  0  0  0
    6.3497    3.5384   -0.5225 C   0  0  0  0  0
    6.5642    4.9215   -0.4823 C   0  0  0  0  0
    5.5892    5.8265   -0.9270 C   0  0  0  0  0
    4.3809    5.2996   -1.4019 C   0  0  0  0  0
    4.1626    3.9144   -1.4354 C   0  0  0  0  0
    5.8688    7.2734   -0.9355 C   0  0  0  0  0
    5.2996    8.1845   -0.0478 C   0  0  0  0  0
    5.6030    9.5084   -0.0574 N   0  0  0  0  0
    6.4832    9.9280   -0.9614 C   0  0  0  0  0
    7.0813    9.1506   -1.8594 N   0  0  0  0  0
    6.7595    7.8473   -1.8449 C   0  0  0  0  0
    7.4369    7.0770   -2.7970 N   0  0  0  0  0
    6.8417   11.2611   -0.9236 N   0  0  0  0  0
    4.3018    7.7725    1.0052 C   0  0  0  0  0
    4.9497    7.0618    2.0607 O   0  0  0  0  0
    4.0614    6.7657    3.1383 C   0  0  0  0  0
    3.0678    5.7015    2.7465 C   0  0  0  0  0
    3.4817    4.3706    2.6082 C   0  0  0  0  0
    2.5858    3.3942    2.1738 C   0  0  0  0  0
    1.2731    3.7416    1.8597 C   0  0  0  0  0
    0.8508    5.0634    1.9903 C   0  0  0  0  0
    1.7412    6.0395    2.4391 C   0  0  0  0  0
    4.9594   -2.2628   -2.5350 H   0  0  0  0  0
    6.3758   -1.2023   -2.6569 H   0  0  0  0  0
    4.7798   -0.5979   -3.1209 H   0  0  0  0  0
    5.5155   -1.4802   -0.2721 H   0  0  0  0  0
    3.9983   -0.7364   -0.7633 H   0  0  0  0  0
    3.9587    1.3962   -1.4691 H   0  0  0  0  0
    7.1542    2.8986   -0.1743 H   0  0  0  0  0
    7.5196    5.2918   -0.1122 H   0  0  0  0  0
    3.5952    5.9634   -1.7593 H   0  0  0  0  0
    3.2090    3.5508   -1.8085 H   0  0  0  0  0
    6.8077    6.4753   -3.3169 H   0  0  0  0  0
    7.9596    7.7115   -3.3939 H   0  0  0  0  0
    7.7768   11.3556   -1.2953 H   0  0  0  0  0
    6.6909   11.6091    0.0134 H   0  0  0  0  0
    3.5156    7.1691    0.5424 H   0  0  0  0  0
    3.8246    8.6713    1.4163 H   0  0  0  0  0
    3.5660    7.6797    3.4883 H   0  0  0  0  0
    4.6659    6.4009    3.9770 H   0  0  0  0  0
    4.5130    4.0960    2.8211 H   0  0  0  0  0
    2.9207    2.3659    2.0692 H   0  0  0  0  0
    0.5789    2.9826    1.5099 H   0  0  0  0  0
   -0.1695    5.3369    1.7359 H   0  0  0  0  0
    1.4012    7.0697    2.5242 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 37  1  0  0  0
 11 38  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 20  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 39  1  0  0  0
 18 40  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
 20 44  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 26 49  1  0  0  0
 27 28  2  0  0  0
 27 50  1  0  0  0
 28 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL386290

>  <PubChem CID>
11314908

>  <Formula>
C21H23N5O2

>  <Molecular Weight>
377.448000

>  <IUPAC Name>
N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]propanamide

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC(=O)NC1=CC=C(C=C1)C2=C(N=C(N=C2N)N)COCC3=CC=CC=C3

>  <Isomeric SMILES>
CCC(=O)NC1=CC=C(C=C1)C2=C(N=C(N=C2N)N)COCC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C21H23N5O2/c1-2-18(27)24-16-10-8-15(9-11-16)19-17(25-21(23)26-20(19)22)13-28-12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,24,27)(H4,22,23,25,26)

>  <InChI Key>
ABCMLBFIEBJOLA-UHFFFAOYSA-N

