
 CHEMBL554692

 50 53  0  0  0  0  0  0  0  0999 V2000
    4.4482    2.9555    4.8057 C   0  0  0  0  0
    5.2034    2.6783    3.5369 C   0  0  0  0  0
    5.2099    3.5604    2.5233 C   0  0  0  0  0
    5.9208    3.2453    1.3473 C   0  0  0  0  0
    6.0076    3.9039    0.2168 N   0  0  0  0  0
    6.8076    3.1432   -0.5874 C   0  0  0  0  0
    7.2728    2.0189    0.0868 C   0  0  0  0  0
    6.6225    2.0474    1.3214 N   0  0  0  0  0
    6.5352    1.1701    2.4210 C   0  0  0  0  0
    5.8578    1.4656    3.4943 N   0  0  0  0  0
    7.2169   -0.1562    2.3359 C   0  0  0  0  0
    8.2242    0.9848   -0.4140 C   0  0  0  0  0
    9.4593    0.9066    0.3821 N   0  0  0  0  0
   10.2895   -0.2288   -0.0943 C   0  0  0  0  0
   11.4385    0.0834   -1.0951 C   0  0  0  0  0
   11.1611    1.2860   -1.8976 N   0  0  0  0  0
   10.8057    2.4883   -1.1071 C   0  0  0  0  0
   10.2784    2.1353    0.3045 C   0  0  0  0  0
   11.7662    1.4806   -3.1415 C   0  0  0  0  0
   12.6707    0.5618   -3.7023 C   0  0  0  0  0
   13.2279    0.7434   -4.9772 C   0  0  0  0  0
   12.8897    1.8602   -5.7281 C   0  0  0  0  0
   12.0045    2.7937   -5.2117 C   0  0  0  0  0
   11.4520    2.5996   -3.9381 C   0  0  0  0  0
   13.5590    2.0811   -7.2957 Cl  0  0  0  0  0
    7.0707    3.5907   -1.9767 C   0  0  0  0  0
    5.1235    2.9150    5.6665 H   0  0  0  0  0
    3.6609    2.2076    4.9475 H   0  0  0  0  0
    3.9749    3.9430    4.7983 H   0  0  0  0  0
    4.6791    4.5034    2.5703 H   0  0  0  0  0
    6.9084   -0.7764    3.1850 H   0  0  0  0  0
    8.2974   -0.0365    2.4079 H   0  0  0  0  0
    6.9288   -0.6914    1.4309 H   0  0  0  0  0
    8.4509    1.1650   -1.4714 H   0  0  0  0  0
    7.7016    0.0218   -0.4048 H   0  0  0  0  0
    9.6540   -1.0160   -0.5216 H   0  0  0  0  0
   10.7443   -0.6967    0.7885 H   0  0  0  0  0
   12.3765    0.2311   -0.5449 H   0  0  0  0  0
   11.5499   -0.8089   -1.7197 H   0  0  0  0  0
   11.6785    3.1451   -1.0018 H   0  0  0  0  0
   10.0191    3.0459   -1.6228 H   0  0  0  0  0
   11.1396    2.0028    0.9745 H   0  0  0  0  0
    9.7385    2.9944    0.7199 H   0  0  0  0  0
   12.9826   -0.3254   -3.1605 H   0  0  0  0  0
   13.9195    0.0041   -5.3708 H   0  0  0  0  0
   11.7244    3.6700   -5.7905 H   0  0  0  0  0
   10.7403    3.3448   -3.5963 H   0  0  0  0  0
    6.2616    4.2374   -2.3310 H   0  0  0  0  0
    7.1370    2.7400   -2.6611 H   0  0  0  0  0
    8.0036    4.1579   -2.0258 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL554692

>  <PubChem CID>
45271691

>  <Formula>
C20H24ClN5

>  <Molecular Weight>
369.897000

>  <IUPAC Name>
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2,5,7-trimethylimidazo[1,2-c]pyrimidine

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC2=NC(=C(N2C(=N1)C)CN3CCN(CC3)C4=CC=C(C=C4)Cl)C

>  <Isomeric SMILES>
CC1=CC2=NC(=C(N2C(=N1)C)CN3CCN(CC3)C4=CC=C(C=C4)Cl)C

>  <InChI Std. ID>
InChI=1S/C20H24ClN5/c1-14-12-20-23-15(2)19(26(20)16(3)22-14)13-24-8-10-25(11-9-24)18-6-4-17(21)5-7-18/h4-7,12H,8-11,13H2,1-3H3

>  <InChI Key>
AQHZNVAMLJSYRQ-UHFFFAOYSA-N

