2-{[4-Fluoro-3-(trifluoromethyl)phenyl]oxy}-5-({[1-methyl-4-oxo-5-(5-pyrimidinylmethyl)-1,4-dihydro-2-pyrimidinyl]thio}methyl)benzonitrile

HCID 67775972
NotesReactions
Substructure searchFind similar structures

Basic information

Standard SMILES
Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(Oc2ccc(F)c(C(F)(F)F)c2)c(C#N)c1
InChIKey
RPEQJMWRSYPXNZ-UHFFFAOYSA-N
Molecular formula
C25H17F4N5O2S
Average molar mass
527.5 g/mol

Names & identifiers

Preferred name
2-{[4-Fluoro-3-(trifluoromethyl)phenyl]oxy}-5-({[1-methyl-4-oxo-5-(5-pyrimidinylmethyl)-1,4-dihydro-2-pyrimidinyl]thio}methyl)benzonitrile
IUPAC
2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[[1-methyl-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-2-yl]sulfanylmethyl]benzonitrile

Names & synonyms

2-{[4-fluoro-3-(trifluoromethyl)phenyl]oxy}-5-({[1-methyl-4-oxo-5-(5-pyrimidinylmethyl)-1,4-dihydro-2-pyrimidinyl]thio}methyl)benzonitrileSCHEMBL9108200

Database identifiers

PubChem CID
67775972

Properties

Computed structural properties

XLogP
4.3
Topological polar surface area
117 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
10
Rotatable bonds
7
Heavy atoms
37

Related reactions

2 records
New reaction record

Compound notes

Loading…