
 CHEMBL454375

 70 72  0  0  0  0  0  0  0  0999 V2000
    3.1176    2.5431   -4.4229 C   0  0  0  0  0
    3.2211    3.3602   -3.1328 C   0  0  0  0  0
    1.8246    3.5901   -2.5540 C   0  0  0  0  0
    4.1681    2.6520   -2.1466 C   0  0  0  0  0
    4.3396    3.3910   -0.8169 C   0  0  0  0  0
    5.3333    2.7361    0.0149 N   0  0  0  0  0
    6.6615    3.0397   -0.2023 C   0  0  0  0  0
    7.0173    4.2340   -0.6823 N   0  0  0  0  0
    8.3371    4.4905   -0.7587 C   0  0  0  0  0
    9.3120    3.6082   -0.3533 C   0  0  0  0  0
    8.8695    2.3618    0.0473 C   0  0  0  0  0
    7.5390    2.0870    0.1397 N   0  0  0  0  0
    9.7321    1.2180    0.4172 C   0  0  0  0  0
    9.4730   -0.0509   -0.1176 C   0  0  0  0  0
   10.2648   -1.1482    0.2225 C   0  0  0  0  0
   11.3583   -1.0214    1.0955 C   0  0  0  0  0
   11.6379    0.2410    1.6454 C   0  0  0  0  0
   10.8182    1.3341    1.3051 C   0  0  0  0  0
   12.7344    0.3589    2.4605 O   0  0  0  0  0
   12.9231    1.5759    3.1693 C   0  0  0  0  0
   12.0849   -2.1717    1.2825 O   0  0  0  0  0
   12.7361   -2.3374    2.5335 C   0  0  0  0  0
    9.9621   -2.3398   -0.3896 O   0  0  0  0  0
    9.3273   -3.2408    0.5168 C   0  0  0  0  0
   10.7197    3.9998   -0.4517 C   0  0  0  0  0
   11.4796    3.3830   -1.1884 O   0  0  0  0  0
   11.1838    5.0640    0.2870 N   0  0  0  0  0
   10.5007    5.8441    1.3149 C   0  0  0  0  0
   10.5517    5.1968    2.7022 C   0  0  0  0  0
    9.7367    5.9107    3.6340 O   0  0  0  0  0
    8.3905    5.6659    3.5921 C   0  0  0  0  0
    7.5793    6.7507    3.9323 C   0  0  0  0  0
    6.1886    6.6261    3.9271 C   0  0  0  0  0
    5.6016    5.4078    3.5934 C   0  0  0  0  0
    6.4071    4.3157    3.2793 C   0  0  0  0  0
    7.7988    4.4401    3.2856 C   0  0  0  0  0
    4.1052    2.3975   -4.8733 H   0  0  0  0  0
    2.4877    3.0541   -5.1590 H   0  0  0  0  0
    2.6825    1.5556   -4.2333 H   0  0  0  0  0
    3.6500    4.3378   -3.3862 H   0  0  0  0  0
    1.3821    2.6534   -2.1984 H   0  0  0  0  0
    1.1553    4.0150   -3.3101 H   0  0  0  0  0
    1.8526    4.2951   -1.7173 H   0  0  0  0  0
    5.1483    2.5343   -2.6274 H   0  0  0  0  0
    3.8038    1.6356   -1.9457 H   0  0  0  0  0
    3.3937    3.3630   -0.2641 H   0  0  0  0  0
    4.5659    4.4518   -0.9782 H   0  0  0  0  0
    5.2501    1.7321    0.1166 H   0  0  0  0  0
    8.5874    5.4672   -1.1633 H   0  0  0  0  0
    8.6499   -0.1928   -0.8154 H   0  0  0  0  0
   11.0357    2.3094    1.7177 H   0  0  0  0  0
   13.7845    1.4463    3.8312 H   0  0  0  0  0
   12.0554    1.8085    3.7956 H   0  0  0  0  0
   13.1521    2.3997    2.4856 H   0  0  0  0  0
   12.9084   -3.4090    2.6756 H   0  0  0  0  0
   12.1202   -1.9931    3.3714 H   0  0  0  0  0
   13.7166   -1.8525    2.5261 H   0  0  0  0  0
    8.2532   -3.2503    0.3061 H   0  0  0  0  0
    9.4790   -2.9982    1.5752 H   0  0  0  0  0
    9.7231   -4.2440    0.3327 H   0  0  0  0  0
   12.1743    5.2382    0.1440 H   0  0  0  0  0
    9.4688    6.0344    1.0139 H   0  0  0  0  0
   10.9913    6.8234    1.3528 H   0  0  0  0  0
   11.5817    5.2504    3.0751 H   0  0  0  0  0
   10.3131    4.1329    2.6776 H   0  0  0  0  0
    8.0309    7.7036    4.1953 H   0  0  0  0  0
    5.5639    7.4787    4.1824 H   0  0  0  0  0
    4.5193    5.3053    3.5833 H   0  0  0  0  0
    5.9499    3.3618    3.0253 H   0  0  0  0  0
    8.3794    3.5516    3.0683 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
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 15 16  2  0  0  0
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 17 19  1  0  0  0
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 19 20  1  0  0  0
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 21 22  1  0  0  0
 22 55  1  0  0  0
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 22 57  1  0  0  0
 23 24  1  0  0  0
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 24 59  1  0  0  0
 24 60  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 28 29  1  0  0  0
 28 62  1  0  0  0
 28 63  1  0  0  0
 29 30  1  0  0  0
 29 64  1  0  0  0
 29 65  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 66  1  0  0  0
 33 34  2  0  0  0
 33 67  1  0  0  0
 34 35  1  0  0  0
 34 68  1  0  0  0
 35 36  2  0  0  0
 35 69  1  0  0  0
 36 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL454375

>  <PubChem CID>
25218699

>  <Formula>
C27H34N4O5

>  <Molecular Weight>
494.592000

>  <IUPAC Name>
2-(3-methylbutylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CCNC1=NC=C(C(=N1)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)NCCOC3=CC=CC=C3

>  <Isomeric SMILES>
CC(C)CCNC1=NC=C(C(=N1)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)NCCOC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C27H34N4O5/c1-18(2)11-12-29-27-30-17-21(26(32)28-13-14-36-20-9-7-6-8-10-20)24(31-27)19-15-22(33-3)25(35-5)23(16-19)34-4/h6-10,15-18H,11-14H2,1-5H3,(H,28,32)(H,29,30,31)

>  <InChI Key>
BFECPQYSONNCEZ-UHFFFAOYSA-N

