2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid

C8H7F3N2O3S — CID 82667276

IUPAC2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid
SMILESCSc1nc(C(F)(F)F)cc(=O)n1CC(=O)O
InChIInChI=1S/C8H7F3N2O3S/c1-17-7-12-4(8(9,10)11)2-5(14)13(7)3-6(15)16/h2H,3H2,1H3,(H,15,16)
InChIKeyQHKXKYIEVMHUSP-UHFFFAOYSA-N
MW268.22 g/mol
LogP1.07
Rot. Bonds3

About 2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid

2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid (PubChem CID 82667276) has the molecular formula C8H7F3N2O3S and a molecular weight of 268.22 g/mol. Its IUPAC name is 2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid
PubChem CID82667276
Molecular FormulaC8H7F3N2O3S
Molecular Weight268.22 g/mol
Exact Mass268.01
IUPAC Name2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid
SMILESCSc1nc(C(F)(F)F)cc(=O)n1CC(=O)O
InChIInChI=1S/C8H7F3N2O3S/c1-17-7-12-4(8(9,10)11)2-5(14)13(7)3-6(15)16/h2H,3H2,1H3,(H,15,16)
InChIKeyQHKXKYIEVMHUSP-UHFFFAOYSA-N
XLogP1.07
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid (CID 82667276) is 2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid is CSc1nc(C(F)(F)F)cc(=O)n1CC(=O)O.
What is the InChIKey of 2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid?
The InChIKey is QHKXKYIEVMHUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3S/c1-17-7-12-4(8(9,10)11)2-5(14)13(7)3-6(15)16/h2H,3H2,1H3,(H,15,16).
What are the key properties of 2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid?
2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid has a molecular weight of 268.22 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid is sourced from PubChem (CID 82667276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).