2,4-dimethyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid

C10H11F3N2O2S — CID 64554351

IUPAC2,4-dimethyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCCC(F)(F)F)n1
InChIInChI=1S/C10H11F3N2O2S/c1-5-7(9(16)17)8(15-6(2)14-5)18-4-3-10(11,12)13/h3-4H2,1-2H3,(H,16,17)
InChIKeyLYJTWYGIRVBZIG-UHFFFAOYSA-N
MW280.27 g/mol
LogP2.84
Rot. Bonds4

About 2,4-dimethyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid

2,4-dimethyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid (PubChem CID 64554351) has the molecular formula C10H11F3N2O2S and a molecular weight of 280.27 g/mol. Its IUPAC name is 2,4-dimethyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid
PubChem CID64554351
Molecular FormulaC10H11F3N2O2S
Molecular Weight280.27 g/mol
Exact Mass280.05
IUPAC Name2,4-dimethyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCCC(F)(F)F)n1
InChIInChI=1S/C10H11F3N2O2S/c1-5-7(9(16)17)8(15-6(2)14-5)18-4-3-10(11,12)13/h3-4H2,1-2H3,(H,16,17)
InChIKeyLYJTWYGIRVBZIG-UHFFFAOYSA-N
XLogP2.84
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.84
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-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2,4-dimethyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid (CID 64554351) is 2,4-dimethyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid is Cc1nc(C)c(C(=O)O)c(SCCC(F)(F)F)n1.
What is the InChIKey of 2,4-dimethyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid?
The InChIKey is LYJTWYGIRVBZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2S/c1-5-7(9(16)17)8(15-6(2)14-5)18-4-3-10(11,12)13/h3-4H2,1-2H3,(H,16,17).
What are the key properties of 2,4-dimethyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid?
2,4-dimethyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid has a molecular weight of 280.27 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 64554351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).