
 CHEMBL83789

 58 59  0  0  0  0  0  0  0  0999 V2000
    5.1135   -1.6701    2.1274 C   0  0  0  0  0
    4.6795   -0.2331    1.8846 C   0  0  0  0  0
    4.3833    0.0073    0.4046 C   0  0  0  0  0
    3.9663    1.4098    0.1649 N   0  0  0  0  0
    2.7307    1.4904   -0.6496 C   0  0  0  0  0
    1.4918    1.1739    0.1959 C   0  0  0  0  0
    0.2193    1.2287   -0.6340 C   0  0  0  0  0
    4.8957    2.5013    0.1650 C   0  0  0  0  0
    4.5921    3.8126    0.3171 C   0  0  0  0  0
    5.4717    4.8554    0.1853 N   0  0  0  0  0
    6.7066    4.6133   -0.1151 C   0  0  0  0  0
    7.2085    3.3372   -0.2687 N   0  0  0  0  0
    6.3979    2.2468    0.0214 C   0  0  0  0  0
    6.8782    1.1217    0.1796 O   0  0  0  0  0
    8.6314    3.0474   -0.4920 C   0  0  0  0  0
    8.8823    2.2621   -1.7780 C   0  0  0  0  0
    7.6025    5.7909   -0.2572 C   0  0  0  0  0
    7.9493    6.5154    0.8978 C   0  0  0  0  0
    8.7441    7.6577    0.7829 C   0  0  0  0  0
    9.1635    8.0910   -0.4736 C   0  0  0  0  0
    8.8090    7.3775   -1.6222 C   0  0  0  0  0
    8.0273    6.2202   -1.5286 C   0  0  0  0  0
    7.6177    5.4826   -2.6080 O   0  0  0  0  0
    8.3475    5.6446   -3.8177 C   0  0  0  0  0
    7.5690    6.0228    2.1202 O   0  0  0  0  0
    7.0437    7.0108    3.0027 C   0  0  0  0  0
    3.2240    4.2953    0.7283 C   0  0  0  0  0
    5.2973   -1.8375    3.1929 H   0  0  0  0  0
    6.0360   -1.8976    1.5827 H   0  0  0  0  0
    4.3412   -2.3748    1.8017 H   0  0  0  0  0
    5.4585    0.4447    2.2484 H   0  0  0  0  0
    3.7808   -0.0226    2.4759 H   0  0  0  0  0
    3.5742   -0.6792    0.1220 H   0  0  0  0  0
    5.2076   -0.2859   -0.2525 H   0  0  0  0  0
    2.8032    0.7816   -1.4852 H   0  0  0  0  0
    2.6196    2.4726   -1.1199 H   0  0  0  0  0
    1.4045    1.8789    1.0285 H   0  0  0  0  0
    1.5722    0.1794    0.6480 H   0  0  0  0  0
    0.0924    2.2116   -1.0972 H   0  0  0  0  0
   -0.6533    1.0363   -0.0003 H   0  0  0  0  0
    0.2365    0.4725   -1.4246 H   0  0  0  0  0
    9.0004    2.4688    0.3632 H   0  0  0  0  0
    9.2280    3.9609   -0.5226 H   0  0  0  0  0
    8.4691    1.2484   -1.7230 H   0  0  0  0  0
    9.9563    2.1657   -1.9569 H   0  0  0  0  0
    8.4287    2.7552   -2.6399 H   0  0  0  0  0
    9.0561    8.2140    1.6616 H   0  0  0  0  0
    9.7710    8.9894   -0.5598 H   0  0  0  0  0
    9.1466    7.7651   -2.5780 H   0  0  0  0  0
    9.4053    5.3900   -3.6717 H   0  0  0  0  0
    8.2375    6.6555   -4.2260 H   0  0  0  0  0
    7.9347    4.9499   -4.5534 H   0  0  0  0  0
    6.3805    7.7152    2.4860 H   0  0  0  0  0
    7.8558    7.5443    3.5077 H   0  0  0  0  0
    6.4556    6.4973    3.7702 H   0  0  0  0  0
    2.7097    3.5713    1.3637 H   0  0  0  0  0
    2.6114    4.5286   -0.1469 H   0  0  0  0  0
    3.3049    5.2092    1.3280 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 44  1  0  0  0
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 17 18  2  0  0  0
 17 22  1  0  0  0
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 27 57  1  0  0  0
 27 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL83789

>  <PubChem CID>
22324325

>  <Formula>
C21H31N3O3

>  <Molecular Weight>
373.497000

>  <IUPAC Name>
2-(2,6-dimethoxyphenyl)-5-(dipropylamino)-3-ethyl-6-methylpyrimidin-4-one

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCN(CCC)C1=C(N=C(N(C1=O)CC)C2=C(C=CC=C2OC)OC)C

>  <Isomeric SMILES>
CCCN(CCC)C1=C(N=C(N(C1=O)CC)C2=C(C=CC=C2OC)OC)C

>  <InChI Std. ID>
InChI=1S/C21H31N3O3/c1-7-13-23(14-8-2)19-15(4)22-20(24(9-3)21(19)25)18-16(26-5)11-10-12-17(18)27-6/h10-12H,7-9,13-14H2,1-6H3

>  <InChI Key>
AYWACOPDGDMANU-UHFFFAOYSA-N

