
 CHEMBL577831

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.6052    3.7941    0.9336 C   0  0  0  0  0
    2.9946    3.5195    0.6003 N   0  0  0  0  0
    3.7352    4.5356    0.0425 C   0  0  0  0  0
    3.3184    5.6669   -0.1967 O   0  0  0  0  0
    5.1313    4.2140   -0.2742 C   0  0  0  0  0
    5.6381    3.0041    0.0143 C   0  0  0  0  0
    4.8313    2.0481    0.5838 N   0  0  0  0  0
    3.5916    2.3040    0.8510 C   0  0  0  0  0
    2.7329    1.2071    1.4716 C   0  0  0  0  0
    3.4972   -0.0908    1.7366 C   0  0  0  0  0
    2.6063   -1.1546    2.3315 C   0  0  0  0  0
    2.4919   -1.2911    3.7223 C   0  0  0  0  0
    1.6653   -2.2769    4.2636 C   0  0  0  0  0
    0.9428   -3.1299    3.4333 C   0  0  0  0  0
    1.0435   -2.9943    2.0491 C   0  0  0  0  0
    1.8692   -2.0100    1.5009 C   0  0  0  0  0
    1.5402   -2.4407    5.9727 Cl  0  0  0  0  0
    6.9814    2.6829   -0.2781 N   0  0  0  0  0
    7.4775    1.3337    0.1022 C   0  0  0  0  0
    8.7603    0.9440   -0.6603 C   0  0  0  0  0
    9.8418    1.9409   -0.5509 N   0  0  0  0  0
    9.3147    3.2259   -1.0405 C   0  0  0  0  0
    8.0542    3.7071   -0.2895 C   0  0  0  0  0
    1.4862    3.7385    2.0196 H   0  0  0  0  0
    0.9624    3.0417    0.4677 H   0  0  0  0  0
    1.2824    4.7822    0.5958 H   0  0  0  0  0
    5.6848    5.0073   -0.7494 H   0  0  0  0  0
    1.8947    1.0057    0.7929 H   0  0  0  0  0
    2.3119    1.5851    2.4113 H   0  0  0  0  0
    4.3417    0.0958    2.4122 H   0  0  0  0  0
    3.9388   -0.4728    0.8070 H   0  0  0  0  0
    3.0517   -0.6337    4.3839 H   0  0  0  0  0
    0.3031   -3.8994    3.8556 H   0  0  0  0  0
    0.4815   -3.6578    1.3960 H   0  0  0  0  0
    1.9396   -1.9191    0.4186 H   0  0  0  0  0
    6.7234    0.5683   -0.1180 H   0  0  0  0  0
    7.6691    1.3160    1.1825 H   0  0  0  0  0
    9.1298   -0.0131   -0.2745 H   0  0  0  0  0
    8.5269    0.7838   -1.7208 H   0  0  0  0  0
   10.0736    2.0472    0.4367 H   0  0  0  0  0
   10.0995    3.9842   -0.9433 H   0  0  0  0  0
    9.0952    3.1398   -2.1124 H   0  0  0  0  0
    8.3138    3.9586    0.7463 H   0  0  0  0  0
    7.7275    4.6282   -0.7806 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  8  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 18  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 35  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL577831

>  <PubChem CID>
45484886

>  <Formula>
C17H21ClN4O

>  <Molecular Weight>
332.832000

>  <IUPAC Name>
2-[2-(3-chlorophenyl)ethyl]-3-methyl-6-piperazin-1-ylpyrimidin-4-one

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C(=O)C=C(N=C1CCC2=CC(=CC=C2)Cl)N3CCNCC3

>  <Isomeric SMILES>
CN1C(=O)C=C(N=C1CCC2=CC(=CC=C2)Cl)N3CCNCC3

>  <InChI Std. ID>
InChI=1S/C17H21ClN4O/c1-21-15(6-5-13-3-2-4-14(18)11-13)20-16(12-17(21)23)22-9-7-19-8-10-22/h2-4,11-12,19H,5-10H2,1H3

>  <InChI Key>
AJDBFLVHURZULN-UHFFFAOYSA-N

