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

C11H13F3N2O3 — CID 43327715

IUPAC3-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CC(F)(F)F)c(C)c1CCC(=O)O
InChIInChI=1S/C11H13F3N2O3/c1-6-8(3-4-9(17)18)7(2)16(10(19)15-6)5-11(12,13)14/h3-5H2,1-2H3,(H,17,18)
InChIKeyGVGDFLDMLFCEDB-UHFFFAOYSA-N
MW278.23 g/mol
LogP1.44
Rot. Bonds4

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

3-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid (PubChem CID 43327715) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is 3-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid
PubChem CID43327715
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Name3-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CC(F)(F)F)c(C)c1CCC(=O)O
InChIInChI=1S/C11H13F3N2O3/c1-6-8(3-4-9(17)18)7(2)16(10(19)15-6)5-11(12,13)14/h3-5H2,1-2H3,(H,17,18)
InChIKeyGVGDFLDMLFCEDB-UHFFFAOYSA-N
XLogP1.44
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4,6-Dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]acetic acid
CID 43145190
2-[4,6-Dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid
CID 62097253
3-[4,6-Dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid
CID 63227196
2-[4,6-Dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]acetic acid
CID 63227242
2-[4,6-Dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid
CID 63227243
3-[4,6-Dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid
CID 65293738
3-[4,6-Dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]-2-methylpropanoic acid
CID 65294024
2-[4,6-Diethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]acetic acid
CID 79218419
2-[4,6-Diethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]acetic acid
CID 79219323
3-[1-[2-(2,2-Difluoroethoxy)ethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
CID 105918888
2-[4,6-Dimethyl-2-oxo-1-(4,4,4-trifluorobutan-2-yl)pyrimidin-5-yl]propanoic acid
CID 105933296
3-[4,6-Dimethyl-2-oxo-1-(4,4,4-trifluorobutan-2-yl)pyrimidin-5-yl]propanoic acid
CID 105933297

Frequently Asked Questions

What is the IUPAC name of 3-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid (CID 43327715) is 3-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[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)c1CCC(=O)O.
What is the InChIKey of 3-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid?
The InChIKey is GVGDFLDMLFCEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3/c1-6-8(3-4-9(17)18)7(2)16(10(19)15-6)5-11(12,13)14/h3-5H2,1-2H3,(H,17,18).
What are the key properties of 3-[4,6-dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid?
3-[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 1.44, 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]propanoic acid is sourced from PubChem (CID 43327715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).