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

C11H13F3N2O3S — CID 106432194

IUPAC2-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]acetic acid
SMILESCc1nc(=O)n(CCSC(F)(F)F)c(C)c1CC(=O)O
InChIInChI=1S/C11H13F3N2O3S/c1-6-8(5-9(17)18)7(2)16(10(19)15-6)3-4-20-11(12,13)14/h3-5H2,1-2H3,(H,17,18)
InChIKeyGNOFMDMTDWRJQK-UHFFFAOYSA-N
MW310.30 g/mol
LogP1.74
Rot. Bonds5

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

2-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]acetic acid (PubChem CID 106432194) has the molecular formula C11H13F3N2O3S and a molecular weight of 310.30 g/mol. Its IUPAC name is 2-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]acetic acid
PubChem CID106432194
Molecular FormulaC11H13F3N2O3S
Molecular Weight310.30 g/mol
Exact Mass310.06
IUPAC Name2-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]acetic acid
SMILESCc1nc(=O)n(CCSC(F)(F)F)c(C)c1CC(=O)O
InChIInChI=1S/C11H13F3N2O3S/c1-6-8(5-9(17)18)7(2)16(10(19)15-6)3-4-20-11(12,13)14/h3-5H2,1-2H3,(H,17,18)
InChIKeyGNOFMDMTDWRJQK-UHFFFAOYSA-N
XLogP1.74
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.74
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]acetic acid?
The IUPAC name of 2-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]acetic acid (CID 106432194) is 2-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]acetic acid is Cc1nc(=O)n(CCSC(F)(F)F)c(C)c1CC(=O)O.
What is the InChIKey of 2-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]acetic acid?
The InChIKey is GNOFMDMTDWRJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3S/c1-6-8(5-9(17)18)7(2)16(10(19)15-6)3-4-20-11(12,13)14/h3-5H2,1-2H3,(H,17,18).
What are the key properties of 2-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]acetic acid?
2-[4,6-dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]acetic acid has a molecular weight of 310.30 g/mol, XLogP of 1.74, 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]acetic acid is sourced from PubChem (CID 106432194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).