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

C13H17F3N2O3 — CID 65294024

IUPAC3-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]-2-methylpropanoic acid
SMILESCc1nc(=O)n(CCC(F)(F)F)c(C)c1CC(C)C(=O)O
InChIInChI=1S/C13H17F3N2O3/c1-7(11(19)20)6-10-8(2)17-12(21)18(9(10)3)5-4-13(14,15)16/h7H,4-6H2,1-3H3,(H,19,20)
InChIKeyORPXROSRQNYQOY-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.08
Rot. Bonds5

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

3-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]-2-methylpropanoic acid (PubChem CID 65294024) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 3-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]-2-methylpropanoic acid
PubChem CID65294024
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name3-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]-2-methylpropanoic acid
SMILESCc1nc(=O)n(CCC(F)(F)F)c(C)c1CC(C)C(=O)O
InChIInChI=1S/C13H17F3N2O3/c1-7(11(19)20)6-10-8(2)17-12(21)18(9(10)3)5-4-13(14,15)16/h7H,4-6H2,1-3H3,(H,19,20)
InChIKeyORPXROSRQNYQOY-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
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-(3,3,3-trifluoropropyl)pyrimidin-5-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]-2-methylpropanoic acid (CID 65294024) is 3-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]-2-methylpropanoic acid is Cc1nc(=O)n(CCC(F)(F)F)c(C)c1CC(C)C(=O)O.
What is the InChIKey of 3-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]-2-methylpropanoic acid?
The InChIKey is ORPXROSRQNYQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-7(11(19)20)6-10-8(2)17-12(21)18(9(10)3)5-4-13(14,15)16/h7H,4-6H2,1-3H3,(H,19,20).
What are the key properties of 3-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]-2-methylpropanoic acid?
3-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]-2-methylpropanoic acid has a molecular weight of 306.28 g/mol, XLogP of 2.08, 5 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-(3,3,3-trifluoropropyl)pyrimidin-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 65294024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).