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

C13H17F3N2O3 — CID 115521541

IUPAC2-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CCCC(F)(F)F)c(C)c1C(C)C(=O)O
InChIInChI=1S/C13H17F3N2O3/c1-7(11(19)20)10-8(2)17-12(21)18(9(10)3)6-4-5-13(14,15)16/h7H,4-6H2,1-3H3,(H,19,20)
InChIKeyKUCYGMUVVOTKDO-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.39
Rot. Bonds5

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

2-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid (PubChem CID 115521541) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 2-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid
PubChem CID115521541
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name2-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CCCC(F)(F)F)c(C)c1C(C)C(=O)O
InChIInChI=1S/C13H17F3N2O3/c1-7(11(19)20)10-8(2)17-12(21)18(9(10)3)6-4-5-13(14,15)16/h7H,4-6H2,1-3H3,(H,19,20)
InChIKeyKUCYGMUVVOTKDO-UHFFFAOYSA-N
XLogP2.39
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.39
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-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid (CID 115521541) is 2-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid is Cc1nc(=O)n(CCCC(F)(F)F)c(C)c1C(C)C(=O)O.
What is the InChIKey of 2-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid?
The InChIKey is KUCYGMUVVOTKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-7(11(19)20)10-8(2)17-12(21)18(9(10)3)6-4-5-13(14,15)16/h7H,4-6H2,1-3H3,(H,19,20).
What are the key properties of 2-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid?
2-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid has a molecular weight of 306.28 g/mol, XLogP of 2.39, 5 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-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 115521541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).