Basic information
- Standard SMILES
Cn1cc(Cc2cncnc2)c(=O)nc1SCCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1- InChIKey
KHQGOQDTEOAEEK-UHFFFAOYSA-N- Molecular formula
- C25H20ClF3N4O2S
- Average molar mass
- 533 g/mol
Names & identifiers
- Preferred name
- 2-{[2-(4-{[4-chloro-3-(trifluoromethyl)phenyl]oxy}phenyl)ethyl]thio}-1-methyl-5-(5-pyrimidinylmethyl)-4(1H)-pyrimidinone
- IUPAC
- 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylsulfanyl]-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
Names & synonyms
2-{[2-(4-{[4-chloro-3-(trifluoromethyl)phenyl]oxy}phenyl)ethyl]thio}-1-methyl-5-(5-pyrimidinylmethyl)-4(1H)-pyrimidinoneSCHEMBL9107070
Database identifiers
- PubChem CID
- 67775404
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 93 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 814
Related reactions
2 records
Compound notes
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