2,4-dimethyl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid

C9H9F3N2O2S — CID 43514266

IUPAC2,4-dimethyl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCC(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O2S/c1-4-6(8(15)16)7(14-5(2)13-4)17-3-9(10,11)12/h3H2,1-2H3,(H,15,16)
InChIKeyLKOOHNZWBBSICX-UHFFFAOYSA-N
MW266.24 g/mol
LogP2.45
Rot. Bonds3

About 2,4-dimethyl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid

2,4-dimethyl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid (PubChem CID 43514266) has the molecular formula C9H9F3N2O2S and a molecular weight of 266.24 g/mol. Its IUPAC name is 2,4-dimethyl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid
PubChem CID43514266
Molecular FormulaC9H9F3N2O2S
Molecular Weight266.24 g/mol
Exact Mass266.03
IUPAC Name2,4-dimethyl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCC(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O2S/c1-4-6(8(15)16)7(14-5(2)13-4)17-3-9(10,11)12/h3H2,1-2H3,(H,15,16)
InChIKeyLKOOHNZWBBSICX-UHFFFAOYSA-N
XLogP2.45
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2,4-dimethyl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid (CID 43514266) is 2,4-dimethyl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid is Cc1nc(C)c(C(=O)O)c(SCC(F)(F)F)n1.
What is the InChIKey of 2,4-dimethyl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid?
The InChIKey is LKOOHNZWBBSICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2S/c1-4-6(8(15)16)7(14-5(2)13-4)17-3-9(10,11)12/h3H2,1-2H3,(H,15,16).
What are the key properties of 2,4-dimethyl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid?
2,4-dimethyl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid has a molecular weight of 266.24 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43514266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).