4'-{[4-(2,4-Dimethoxybenzyl)-5-oxo-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl}-3'-fluorobiphenyl-2-carbonitrile

HCID 67008697

Basic information

Standard SMILES
CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(Cc2ccc(OC)cc2OC)c2ncnn12
InChIKey
PAQAVGDPJQMHRB-UHFFFAOYSA-N
Molecular formula
C31H28FN5O3
Average molar mass
537.6 g/mol
Monoisotopic mass
537.21761793

Names & identifiers

Preferred name
4'-{[4-(2,4-Dimethoxybenzyl)-5-oxo-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl}-3'-fluorobiphenyl-2-carbonitrile
IUPAC
2-[4-[[4-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]benzonitrile

Names & synonyms

SCHEMBL1370375PAQAVGDPJQMHRB-UHFFFAOYSA-N4'-{[4-(2,4-dimethoxybenzyl)-5-oxo-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl}-3'-fluorobiphenyl-2-carbonitrile

Database identifiers

PubChem CID
67008697

Properties

Computed structural properties

XLogP
5.6
Topological polar surface area
93.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
7
Rotatable bonds
9
Heavy atoms
40

Related reactions

11 records

Compound notes

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