2-[4,6-diethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]acetic acid

C12H15F3N2O3 — CID 79219323

IUPAC2-[4,6-diethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]acetic acid
SMILESCCc1nc(=O)n(CC(F)(F)F)c(CC)c1CC(=O)O
InChIInChI=1S/C12H15F3N2O3/c1-3-8-7(5-10(18)19)9(4-2)17(11(20)16-8)6-12(13,14)15/h3-6H2,1-2H3,(H,18,19)
InChIKeySDGCTBYTKIPWEM-UHFFFAOYSA-N
MW292.26 g/mol
LogP1.56
Rot. Bonds5

About 2-[4,6-diethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]acetic acid

2-[4,6-diethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]acetic acid (PubChem CID 79219323) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 2-[4,6-diethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4,6-diethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]acetic acid
PubChem CID79219323
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name2-[4,6-diethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]acetic acid
SMILESCCc1nc(=O)n(CC(F)(F)F)c(CC)c1CC(=O)O
InChIInChI=1S/C12H15F3N2O3/c1-3-8-7(5-10(18)19)9(4-2)17(11(20)16-8)6-12(13,14)15/h3-6H2,1-2H3,(H,18,19)
InChIKeySDGCTBYTKIPWEM-UHFFFAOYSA-N
XLogP1.56
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-diethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4,6-diethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]acetic acid (CID 79219323) is 2-[4,6-diethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4,6-diethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4,6-diethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]acetic acid is CCc1nc(=O)n(CC(F)(F)F)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[4,6-diethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]acetic acid?
The InChIKey is SDGCTBYTKIPWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-3-8-7(5-10(18)19)9(4-2)17(11(20)16-8)6-12(13,14)15/h3-6H2,1-2H3,(H,18,19).
What are the key properties of 2-[4,6-diethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]acetic acid?
2-[4,6-diethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]acetic acid has a molecular weight of 292.26 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-diethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 79219323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).