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

C12H15F3N2O3S — CID 106432191

IUPAC2-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CCSC(F)(F)F)c(C)c1C(C)C(=O)O
InChIInChI=1S/C12H15F3N2O3S/c1-6(10(18)19)9-7(2)16-11(20)17(8(9)3)4-5-21-12(13,14)15/h6H,4-5H2,1-3H3,(H,18,19)
InChIKeyIMXBWRJLOACKPV-UHFFFAOYSA-N
MW324.32 g/mol
LogP2.30
Rot. Bonds5

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

2-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]propanoic acid (PubChem CID 106432191) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is 2-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]propanoic acid
PubChem CID106432191
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC Name2-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CCSC(F)(F)F)c(C)c1C(C)C(=O)O
InChIInChI=1S/C12H15F3N2O3S/c1-6(10(18)19)9-7(2)16-11(20)17(8(9)3)4-5-21-12(13,14)15/h6H,4-5H2,1-3H3,(H,18,19)
InChIKeyIMXBWRJLOACKPV-UHFFFAOYSA-N
XLogP2.30
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]propanoic acid (CID 106432191) is 2-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]propanoic acid is Cc1nc(=O)n(CCSC(F)(F)F)c(C)c1C(C)C(=O)O.
What is the InChIKey of 2-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]propanoic acid?
The InChIKey is IMXBWRJLOACKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c1-6(10(18)19)9-7(2)16-11(20)17(8(9)3)4-5-21-12(13,14)15/h6H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 2-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]propanoic acid?
2-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]propanoic acid has a molecular weight of 324.32 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 106432191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).