
 CHEMBL550920

 51 54  0  0  0  0  0  0  0  0999 V2000
   13.1084    1.9143    3.6627 C   0  0  0  0  0
   11.7062    1.6086    3.2162 C   0  0  0  0  0
   10.7350    1.3435    4.1121 C   0  0  0  0  0
    9.4286    1.0915    3.6430 C   0  0  0  0  0
    8.3074    0.8070    4.2660 N   0  0  0  0  0
    7.3505    0.7145    3.2807 C   0  0  0  0  0
    7.9072    0.9486    2.0320 C   0  0  0  0  0
    9.2478    1.1597    2.2827 N   0  0  0  0  0
   10.2977    1.4246    1.4088 C   0  0  0  0  0
   11.5072    1.6383    1.8451 N   0  0  0  0  0
    7.2947    1.0213    0.6787 C   0  0  0  0  0
    7.5081    2.3314    0.0475 N   0  0  0  0  0
    6.8674    3.4302    0.8126 C   0  0  0  0  0
    7.0340    4.8108    0.1362 C   0  0  0  0  0
    6.5027    4.7903   -1.2483 N   0  0  0  0  0
    7.0726    3.6834   -2.0464 C   0  0  0  0  0
    6.9237    2.3291   -1.3157 C   0  0  0  0  0
    6.3979    6.0553   -1.8554 C   0  0  0  0  0
    5.7556    7.1143   -1.1927 C   0  0  0  0  0
    5.6312    8.3851   -1.7697 C   0  0  0  0  0
    6.1252    8.6369   -3.0454 C   0  0  0  0  0
    6.7373    7.5995   -3.7389 C   0  0  0  0  0
    6.8649    6.3300   -3.1505 C   0  0  0  0  0
    5.9433    9.9141   -3.4952 O   0  0  0  0  0
    6.4209   10.2068   -4.8022 C   0  0  0  0  0
    5.9453    0.4313    3.6555 C   0  0  0  0  0
   13.4279    2.8851    3.2691 H   0  0  0  0  0
   13.7986    1.1475    3.2966 H   0  0  0  0  0
   13.1953    1.9540    4.7537 H   0  0  0  0  0
   10.9146    1.3293    5.1802 H   0  0  0  0  0
   10.0995    1.4473    0.3267 H   0  0  0  0  0
    6.2251    0.7851    0.7297 H   0  0  0  0  0
    7.7565    0.2396    0.0609 H   0  0  0  0  0
    7.3151    3.5090    1.8098 H   0  0  0  0  0
    5.7969    3.2242    0.9480 H   0  0  0  0  0
    6.5148    5.5370    0.7693 H   0  0  0  0  0
    8.0967    5.0870    0.1181 H   0  0  0  0  0
    6.5455    3.5942   -3.0042 H   0  0  0  0  0
    8.1358    3.8697   -2.2467 H   0  0  0  0  0
    5.8567    2.0711   -1.2688 H   0  0  0  0  0
    7.4187    1.5613   -1.9227 H   0  0  0  0  0
    5.3096    6.9644   -0.2139 H   0  0  0  0  0
    5.1338    9.1780   -1.2170 H   0  0  0  0  0
    7.1308    7.7343   -4.7403 H   0  0  0  0  0
    7.3600    5.5666   -3.7423 H   0  0  0  0  0
    6.2119   11.2613   -5.0065 H   0  0  0  0  0
    5.8956    9.6106   -5.5556 H   0  0  0  0  0
    7.5046   10.0638   -4.8694 H   0  0  0  0  0
    5.2821    0.4210    2.7862 H   0  0  0  0  0
    5.5793    1.1944    4.3496 H   0  0  0  0  0
    5.8752   -0.5442    4.1468 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  8  1  0  0  0
  4  5  2  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 11  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  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 18  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
 25 48  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL550920

>  <PubChem CID>
45271653

>  <Formula>
C20H25N5O

>  <Molecular Weight>
351.454000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C20H25N5O/c1-15-12-20-22-16(2)19(25(20)14-21-15)13-23-8-10-24(11-9-23)17-4-6-18(26-3)7-5-17/h4-7,12,14H,8-11,13H2,1-3H3

>  <InChI Key>
FDBKWBKBMRKPJG-UHFFFAOYSA-N

