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

C12H15F3N2O3S — CID 106432192

IUPAC3-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CCSC(F)(F)F)c(C)c1CCC(=O)O
InChIInChI=1S/C12H15F3N2O3S/c1-7-9(3-4-10(18)19)8(2)17(11(20)16-7)5-6-21-12(13,14)15/h3-6H2,1-2H3,(H,18,19)
InChIKeySMDJMCLGTLQCRJ-UHFFFAOYSA-N
MW324.32 g/mol
LogP2.13
Rot. Bonds6

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

3-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]propanoic acid (PubChem CID 106432192) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is 3-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]propanoic acid
PubChem CID106432192
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC Name3-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CCSC(F)(F)F)c(C)c1CCC(=O)O
InChIInChI=1S/C12H15F3N2O3S/c1-7-9(3-4-10(18)19)8(2)17(11(20)16-7)5-6-21-12(13,14)15/h3-6H2,1-2H3,(H,18,19)
InChIKeySMDJMCLGTLQCRJ-UHFFFAOYSA-N
XLogP2.13
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4,6-Dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]acetic acid
CID 43145190
3-[4,6-Dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid
CID 43327715
3-[4,6-Dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid
CID 63227196
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-[4,6-Dimethyl-2-oxo-1-(4,4,4-trifluorobutan-2-yl)pyrimidin-5-yl]propanoic acid
CID 105933297
3-[4,6-Dimethyl-2-oxo-1-(2,2,3,3-tetrafluoropropyl)pyrimidin-5-yl]propanoic acid
CID 106295255
2-[4,6-Dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]propanoic acid
CID 106432191
2-[4,6-Dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]acetic acid
CID 106432194
2-[1-(2,2-Difluoroethyl)-4,6-diethyl-2-oxopyrimidin-5-yl]acetic acid
CID 113303969

Frequently Asked Questions

What is the IUPAC name of 3-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]propanoic acid (CID 106432192) is 3-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]propanoic acid is Cc1nc(=O)n(CCSC(F)(F)F)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]propanoic acid?
The InChIKey is SMDJMCLGTLQCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c1-7-9(3-4-10(18)19)8(2)17(11(20)16-7)5-6-21-12(13,14)15/h3-6H2,1-2H3,(H,18,19).
What are the key properties of 3-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]propanoic acid?
3-[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 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 106432192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).