BETP   

GtoPdb Ligand ID: 7585

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 71.29
Molecular weight 406.1
XLogP 3.56
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCS(=O)c1nc(cc(n1)C(F)(F)F)c1cccc(c1)OCc1ccccc1
Isomeric SMILES CCS(=O)c1nc(cc(n1)C(F)(F)F)c1cccc(c1)OCc1ccccc1
InChI InChI=1S/C20H17F3N2O2S/c1-2-28(26)19-24-17(12-18(25-19)20(21,22)23)15-9-6-10-16(11-15)27-13-14-7-4-3-5-8-14/h3-12H,2,13H2,1H3
InChI Key NTDFYGSSDDMNHI-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-ethylsulfinyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine
Database Links
GtoPdb PubChem SID 223365920
PubChem CID 49868481
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BETP
Cat. No. 4778