
 CHEMBL145587

 77 80  0  0  0  0  0  0  0  0999 V2000
    1.5611    2.2184    2.2285 C   0  0  0  0  0
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    4.3318    1.0048   -1.2441 H   0  0  0  0  0
    5.5412   -1.7031    2.4660 H   0  0  0  0  0
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   12.0869    0.5107    2.7250 H   0  0  0  0  0
   14.7906    1.4869    0.3348 H   0  0  0  0  0
   13.6083    0.1996    0.6834 H   0  0  0  0  0
   13.0592    3.0880   -0.1625 H   0  0  0  0  0
   12.8001    1.6241   -1.1207 H   0  0  0  0  0
   15.6341   -0.1838    1.7182 H   0  0  0  0  0
   17.3801   -0.9119    3.2389 H   0  0  0  0  0
   17.5673    0.0677    5.5084 H   0  0  0  0  0
   16.0335    1.8344    6.2110 H   0  0  0  0  0
   14.4525    3.3685    6.6645 H   0  0  0  0  0
   13.8920    4.7081    5.6609 H   0  0  0  0  0
   15.5677    4.1714    5.4910 H   0  0  0  0  0
    4.5521   -0.9073   -2.7106 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL145587

>  <PubChem CID>
10650129

>  <Formula>
C30H38F2N4O3

>  <Molecular Weight>
540.656000

>  <IUPAC Name>
methyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(C(N(C(=N1)C)CCCCCN2CCN(CC2)C3=CC=CC=C3OC)C4=CC(=C(C=C4)F)F)C(=O)OC

>  <Isomeric SMILES>
CC1=C(C(N(C(=N1)C)CCCCCN2CCN(CC2)C3=CC=CC=C3OC)C4=CC(=C(C=C4)F)F)C(=O)OC

>  <InChI Std. ID>
InChI=1S/C30H38F2N4O3/c1-21-28(30(37)39-4)29(23-12-13-24(31)25(32)20-23)36(22(2)33-21)15-9-5-8-14-34-16-18-35(19-17-34)26-10-6-7-11-27(26)38-3/h6-7,10-13,20,29H,5,8-9,14-19H2,1-4H3

>  <InChI Key>
AOIKUDXNCODUKV-UHFFFAOYSA-N

