Basic information
- Standard SMILES
Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)c(C#N)c1- InChIKey
XABZDKFUMHKUEY-UHFFFAOYSA-N- Molecular formula
- C25H17ClF3N5O2S
- Average molar mass
- 543.9 g/mol
Names & identifiers
- Preferred name
- 2-{[4-Chloro-3-(trifluoromethyl)phenyl]oxy}-5-({[1-methyl-4-oxo-5-(5-pyrimidinylmethyl)-1,4-dihydro-2-pyrimidinyl]thio}methyl)benzonitrile
- IUPAC
- 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[[1-methyl-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-2-yl]sulfanylmethyl]benzonitrile
Names & synonyms
2-{[4-chloro-3-(trifluoromethyl)phenyl]oxy}-5-({[1-methyl-4-oxo-5-(5-pyrimidinylmethyl)-1,4-dihydro-2-pyrimidinyl]thio}methyl)benzonitrileSCHEMBL9107352
Database identifiers
- PubChem CID
- 67775559
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 933
Related reactions
2 records
Compound notes
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