Basic information
- Standard SMILES
CC(O)(C#Cc1ccc2nc(OCC(F)(F)F)n(-c3ccnc(N)n3)c2c1)c1ncccn1- InChIKey
OFHDNZZXHBBTIE-UHFFFAOYSA-N- Molecular formula
- C21H16F3N7O2
- Average molar mass
- 455.4 g/mol
- Monoisotopic mass
- 455.13175726
Names & identifiers
- Preferred name
- 4-[1-(2-aminopyrimidin-4-yl)-2-(2,2,2-trifluoroethoxy)-1H-1,3-benzodiazol-6-yl]-2-(pyrimidin-2-yl)but-3-yn-2-ol
- IUPAC
- 4-[3-(2-aminopyrimidin-4-yl)-2-(2,2,2-trifluoroethoxy)benzimidazol-5-yl]-2-pyrimidin-2-ylbut-3-yn-2-ol
Names & synonyms
4-[1-(2-aminopyrimidin-4-yl)-2-(2,2,2-trifluoroethoxy)-1H-1,3-benzodiazol-6-yl]-2-(pyrimidin-2-yl)but-3-yn-2-olSCHEMBL119707454-[1-(2-aminopyrimidin-4-yl)-2-(2,2,2-trifluoro ethoxy)-1H-1,3-benzodiazol-6-yl]-2-(pyrimidin-2-yl) but-3-yn-2-ol
Database identifiers
- PubChem CID
- 68181731
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 6
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 738
Related reactions
1 records
Compound notes
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