
 CHEMBL1271815

 65 67  0  0  0  0  0  0  0  0999 V2000
    4.0471    0.1016    4.2885 C   0  0  0  0  0
    4.9673   -0.1374    3.1204 C   0  0  0  0  0
    4.7277   -1.1683    2.1664 C   0  0  0  0  0
    5.6793   -1.4354    1.1402 C   0  0  0  0  0
    6.7524   -0.5232    1.0239 C   0  0  0  0  0
    6.9427    0.5359    1.9121 C   0  0  0  0  0
    6.0692    0.7125    2.9702 C   0  0  0  0  0
    5.5597   -2.5482    0.2566 N   0  0  0  0  0
    5.5304   -3.8597    0.9618 C   0  0  0  0  0
    5.3820   -5.0471   -0.0274 C   0  0  0  0  0
    6.3913   -5.0889   -1.1138 N   0  0  0  0  0
    6.2951   -3.7890   -1.8174 C   0  0  0  0  0
    6.4799   -2.5502   -0.9144 C   0  0  0  0  0
    7.7216   -5.3707   -0.5434 C   0  0  0  0  0
    8.8603   -5.4468   -1.5638 C   0  0  0  0  0
   10.1604   -5.8164   -0.8543 C   0  0  0  0  0
   11.2847   -5.7527   -1.7595 N   0  0  0  0  0
   12.5067   -5.2296   -1.3973 C   0  0  0  0  0
   12.7381   -4.6843   -0.3240 O   0  0  0  0  0
   13.5744   -5.3936   -2.4322 C   0  0  0  0  0
   14.8707   -5.0382   -2.1302 C   0  0  0  0  0
   15.7996   -5.2435   -3.1274 C   0  0  0  0  0
   15.4410   -5.7444   -4.3310 N   0  0  0  0  0
   14.1479   -6.0651   -4.5284 C   0  0  0  0  0
   13.1797   -5.9217   -3.6178 N   0  0  0  0  0
   13.7761   -6.6372   -5.8607 C   0  0  0  0  0
   17.2656   -4.9287   -2.8769 C   0  0  0  0  0
   18.1875   -5.4558   -3.9826 C   0  0  0  0  0
   17.4913   -3.4261   -2.6904 C   0  0  0  0  0
    3.4268   -1.9313    2.2676 C   0  0  0  0  0
    3.8392   -0.8381    4.8111 H   0  0  0  0  0
    3.1104    0.5539    3.9508 H   0  0  0  0  0
    4.5017    0.7760    5.0232 H   0  0  0  0  0
    7.4947   -0.6112    0.2385 H   0  0  0  0  0
    7.7864    1.2073    1.7808 H   0  0  0  0  0
    6.2441    1.5251    3.6705 H   0  0  0  0  0
    4.6873   -3.9410    1.6482 H   0  0  0  0  0
    6.4378   -3.9779    1.5661 H   0  0  0  0  0
    5.3998   -5.9917    0.5303 H   0  0  0  0  0
    4.3862   -4.9992   -0.4897 H   0  0  0  0  0
    7.0083   -3.7487   -2.6483 H   0  0  0  0  0
    5.3072   -3.7315   -2.2930 H   0  0  0  0  0
    7.5256   -2.5381   -0.5834 H   0  0  0  0  0
    6.2981   -1.6575   -1.5258 H   0  0  0  0  0
    7.6689   -6.3423   -0.0350 H   0  0  0  0  0
    7.9995   -4.6372    0.2205 H   0  0  0  0  0
    8.9965   -4.4812   -2.0634 H   0  0  0  0  0
    8.6339   -6.1858   -2.3409 H   0  0  0  0  0
   10.1121   -6.8417   -0.4699 H   0  0  0  0  0
   10.3382   -5.1505   -0.0030 H   0  0  0  0  0
   11.2573   -6.2557   -2.6415 H   0  0  0  0  0
   15.1355   -4.6386   -1.1597 H   0  0  0  0  0
   12.7068   -6.8654   -5.9058 H   0  0  0  0  0
   14.3347   -7.5610   -6.0379 H   0  0  0  0  0
   14.0119   -5.9209   -6.6532 H   0  0  0  0  0
   17.5533   -5.4401   -1.9483 H   0  0  0  0  0
   17.9837   -4.9681   -4.9427 H   0  0  0  0  0
   18.0626   -6.5355   -4.1199 H   0  0  0  0  0
   19.2378   -5.2723   -3.7306 H   0  0  0  0  0
   17.1826   -2.8625   -3.5781 H   0  0  0  0  0
   18.5492   -3.2136   -2.5028 H   0  0  0  0  0
   16.9250   -3.0382   -1.8363 H   0  0  0  0  0
    2.6019   -1.2673    2.5435 H   0  0  0  0  0
    3.5056   -2.7173    3.0253 H   0  0  0  0  0
    3.1340   -2.3686    1.3077 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  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
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
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 13 43  1  0  0  0
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 14 15  1  0  0  0
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 17 51  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 26 53  1  0  0  0
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 26 55  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
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 28 59  1  0  0  0
 29 60  1  0  0  0
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 30 63  1  0  0  0
 30 64  1  0  0  0
 30 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1271815

>  <PubChem CID>
52945494

>  <Formula>
C24H35N5O

>  <Molecular Weight>
409.578000

>  <IUPAC Name>
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2-methyl-6-propan-2-ylpyrimidine-4-carboxamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C(=CC=C1)N2CCN(CC2)CCCNC(=O)C3=CC(=NC(=N3)C)C(C)C)C

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)N2CCN(CC2)CCCNC(=O)C3=CC(=NC(=N3)C)C(C)C)C

>  <InChI Std. ID>
InChI=1S/C24H35N5O/c1-17(2)21-16-22(27-20(5)26-21)24(30)25-10-7-11-28-12-14-29(15-13-28)23-9-6-8-18(3)19(23)4/h6,8-9,16-17H,7,10-15H2,1-5H3,(H,25,30)

>  <InChI Key>
ADGQMFGFECWRRY-UHFFFAOYSA-N

