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

C12H15F3N2O3 — CID 63227196

IUPAC3-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CCC(F)(F)F)c(C)c1CCC(=O)O
InChIInChI=1S/C12H15F3N2O3/c1-7-9(3-4-10(18)19)8(2)17(11(20)16-7)6-5-12(13,14)15/h3-6H2,1-2H3,(H,18,19)
InChIKeySYTYNRLBOBHTQP-UHFFFAOYSA-N
MW292.26 g/mol
LogP1.83
Rot. Bonds5

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

3-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid (PubChem CID 63227196) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 3-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid
PubChem CID63227196
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name3-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CCC(F)(F)F)c(C)c1CCC(=O)O
InChIInChI=1S/C12H15F3N2O3/c1-7-9(3-4-10(18)19)8(2)17(11(20)16-7)6-5-12(13,14)15/h3-6H2,1-2H3,(H,18,19)
InChIKeySYTYNRLBOBHTQP-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
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]propanoic acid?
The IUPAC name of 3-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid (CID 63227196) is 3-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid is Cc1nc(=O)n(CCC(F)(F)F)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid?
The InChIKey is SYTYNRLBOBHTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-7-9(3-4-10(18)19)8(2)17(11(20)16-7)6-5-12(13,14)15/h3-6H2,1-2H3,(H,18,19).
What are the key properties of 3-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid?
3-[4,6-dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid has a molecular weight of 292.26 g/mol, XLogP of 1.83, 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]propanoic acid is sourced from PubChem (CID 63227196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).