3-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid

C12H15F3N2O3 — CID 65293738

IUPAC3-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid
SMILESCc1nc(=O)n(CC(F)(F)F)c(C)c1CC(C)C(=O)O
InChIInChI=1S/C12H15F3N2O3/c1-6(10(18)19)4-9-7(2)16-11(20)17(8(9)3)5-12(13,14)15/h6H,4-5H2,1-3H3,(H,18,19)
InChIKeyCRUFIBFLTUOAIQ-UHFFFAOYSA-N
MW292.26 g/mol
LogP1.69
Rot. Bonds4

About 3-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid

3-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid (PubChem CID 65293738) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 3-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid
PubChem CID65293738
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name3-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid
SMILESCc1nc(=O)n(CC(F)(F)F)c(C)c1CC(C)C(=O)O
InChIInChI=1S/C12H15F3N2O3/c1-6(10(18)19)4-9-7(2)16-11(20)17(8(9)3)5-12(13,14)15/h6H,4-5H2,1-3H3,(H,18,19)
InChIKeyCRUFIBFLTUOAIQ-UHFFFAOYSA-N
XLogP1.69
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid (CID 65293738) is 3-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid is Cc1nc(=O)n(CC(F)(F)F)c(C)c1CC(C)C(=O)O.
What is the InChIKey of 3-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid?
The InChIKey is CRUFIBFLTUOAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-6(10(18)19)4-9-7(2)16-11(20)17(8(9)3)5-12(13,14)15/h6H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 3-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid?
3-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid has a molecular weight of 292.26 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 65293738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).