Structure details of probe BAY-069 and control BAY-771
| BAY-069 | BAY-771 | |
|---|---|---|
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| IUPAC name | 3-(5-chloro-4-(2-methyl-phenoxy)-bicyclo[4.4.0]deca-1(6),2,4,7,9-pentaen-2-yl)-6-(trifluoro-methyl)-1,2,3,4-tetrahydro-pyrimidine-2,4-dione | 3-(4-(2-methyl-phenoxy)-bicyclo[4.4.0]deca-1(6),2,4,7,9-pentaen-2-yl)-6-(trifluoro-methyl)-1,2,3,4-tetrahydro-pyrimidine-2,4-dione |
| Molecular weight | 446.06 g/mol | 412.10 g/mol |
| SMILES | Cc1ccccc1Oc1cc(c2ccccc2c1[Cl])N1C(C=C(C(F)(F)F)NC1=O)=O | Cc1ccccc1Oc1cc(c2ccccc2c1)N1C(C=C(C(F)(F)F)NC1=O)=O |
| InChi | InChI=1S/C22H14ClF3N2O3/c1-12-6-2-5-9-16(12)31-17-10-15(13-7-3-4-8-14(13)20(17)23)28-19(29)11-18(22(24,25)26)27-21(28)30/h2-11H,1H3,(H,27,30) | InChI=1S/C22H15F3N2O3/c1-13-6-2-5-9-18(13)30-15-10-14-7-3-4-8-16(14)17(11-15)27-20(28)12-19(22(23,24)25)26-21(27)29/h2-12H,1H3,(H,26,29) |
| InChi key | UNSHMXUHOHBLIQ-UHFFFAOYSA-N | LZLNIHXKWZZQLE-UHFFFAOYSA-N |
| Molecular formular | C22H14ClF3N2O3 | C22H15F3N2O3 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 4 | 4 |
| Number of hydrogen bond acceptors | 5 | 5 |
| Number of hydrogen bond donors | 1 | 1 |