2-(4-fluorophenyl)-5-(2-hydroxyethyl)-6-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one

C21H18F4N2O2 — CID 91912023

IUPAC2-(4-fluorophenyl)-5-(2-hydroxyethyl)-6-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
SMILESCc1nc(-c2ccc(F)cc2)n(Cc2cccc(C(F)(F)F)c2)c(=O)c1CCO
InChIInChI=1S/C21H18F4N2O2/c1-13-18(9-10-28)20(29)27(19(26-13)15-5-7-17(22)8-6-15)12-14-3-2-4-16(11-14)21(23,24)25/h2-8,11,28H,9-10,12H2,1H3
InChIKeyLCYKUICGSYRJNG-UHFFFAOYSA-N
MW406.38 g/mol
LogP3.96
Rot. Bonds5

About 2-(4-fluorophenyl)-5-(2-hydroxyethyl)-6-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one

2-(4-fluorophenyl)-5-(2-hydroxyethyl)-6-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one (PubChem CID 91912023) has the molecular formula C21H18F4N2O2 and a molecular weight of 406.38 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(2-hydroxyethyl)-6-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-(2-hydroxyethyl)-6-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
PubChem CID91912023
Molecular FormulaC21H18F4N2O2
Molecular Weight406.38 g/mol
Exact Mass406.13
IUPAC Name2-(4-fluorophenyl)-5-(2-hydroxyethyl)-6-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
SMILESCc1nc(-c2ccc(F)cc2)n(Cc2cccc(C(F)(F)F)c2)c(=O)c1CCO
InChIInChI=1S/C21H18F4N2O2/c1-13-18(9-10-28)20(29)27(19(26-13)15-5-7-17(22)8-6-15)12-14-3-2-4-16(11-14)21(23,24)25/h2-8,11,28H,9-10,12H2,1H3
InChIKeyLCYKUICGSYRJNG-UHFFFAOYSA-N
XLogP3.96
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-(2-hydroxyethyl)-6-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 2-(4-fluorophenyl)-5-(2-hydroxyethyl)-6-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one (CID 91912023) is 2-(4-fluorophenyl)-5-(2-hydroxyethyl)-6-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5-(2-hydroxyethyl)-6-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 2-(4-fluorophenyl)-5-(2-hydroxyethyl)-6-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one is Cc1nc(-c2ccc(F)cc2)n(Cc2cccc(C(F)(F)F)c2)c(=O)c1CCO.
What is the InChIKey of 2-(4-fluorophenyl)-5-(2-hydroxyethyl)-6-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one?
The InChIKey is LCYKUICGSYRJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O2/c1-13-18(9-10-28)20(29)27(19(26-13)15-5-7-17(22)8-6-15)12-14-3-2-4-16(11-14)21(23,24)25/h2-8,11,28H,9-10,12H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-5-(2-hydroxyethyl)-6-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one?
2-(4-fluorophenyl)-5-(2-hydroxyethyl)-6-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one has a molecular weight of 406.38 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-(2-hydroxyethyl)-6-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 91912023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).