Basic information
- Standard SMILES
COC(=O)OCCOc1cc(OC)cc(C(Nc2ccc(C#N)cc2)c2nn(-c3ncccn3)c(=O)[nH]2)c1F- InChIKey
LNCSMQFALXKYKP-UHFFFAOYSA-N- Molecular formula
- C25H22FN7O6
- Average molar mass
- 535.5 g/mol
Names & identifiers
- Preferred name
- Carbonic acid 2-{3-[(4-cyanophenylamino)-(5-oxo-1-pyrimidin-2-yl-4,5-dihydro-1H-[1,2,4]-triazol-3-yl)methyl]-2-fluoro-5-methoxyphenoxy}ethyl ester methyl ester
- IUPAC
- 2-[3-[(4-cyanoanilino)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]-2-fluoro-5-methoxyphenoxy]ethyl methyl carbonate
Names & synonyms
SCHEMBL2598648LNCSMQFALXKYKP-UHFFFAOYSA-NCarbonic acid 2-{3-[(4-cyanophenylamino)-(5-oxo-1-pyrimidin-2-yl-4,5-dihydro-1H-[1,2,4]-triazol-3-yl)methyl]-2-fluoro-5-methoxyphenoxy}ethyl ester methyl ester
Database identifiers
- PubChem CID
- 136334032
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 160 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 12
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 918
Related reactions
3 records
Compound notes
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