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

C11H13F3N2O3 — CID 62097253

IUPAC2-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CC(F)(F)F)c(C)c1C(C)C(=O)O
InChIInChI=1S/C11H13F3N2O3/c1-5(9(17)18)8-6(2)15-10(19)16(7(8)3)4-11(12,13)14/h5H,4H2,1-3H3,(H,17,18)
InChIKeyRPJQUUFOHRHLGL-UHFFFAOYSA-N
MW278.23 g/mol
LogP1.61
Rot. Bonds3

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

2-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid (PubChem CID 62097253) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is 2-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid
PubChem CID62097253
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Name2-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CC(F)(F)F)c(C)c1C(C)C(=O)O
InChIInChI=1S/C11H13F3N2O3/c1-5(9(17)18)8-6(2)15-10(19)16(7(8)3)4-11(12,13)14/h5H,4H2,1-3H3,(H,17,18)
InChIKeyRPJQUUFOHRHLGL-UHFFFAOYSA-N
XLogP1.61
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid (CID 62097253) is 2-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid is Cc1nc(=O)n(CC(F)(F)F)c(C)c1C(C)C(=O)O.
What is the InChIKey of 2-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid?
The InChIKey is RPJQUUFOHRHLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3/c1-5(9(17)18)8-6(2)15-10(19)16(7(8)3)4-11(12,13)14/h5H,4H2,1-3H3,(H,17,18).
What are the key properties of 2-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid?
2-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid has a molecular weight of 278.23 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 62097253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).