4-(2,2-difluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid

C9H10F2N2O2S — CID 60922518

IUPAC4-(2,2-difluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCC(F)F)n1
InChIInChI=1S/C9H10F2N2O2S/c1-4-7(9(14)15)8(13-5(2)12-4)16-3-6(10)11/h6H,3H2,1-2H3,(H,14,15)
InChIKeyKSVWEUHWYITNJD-UHFFFAOYSA-N
MW248.25 g/mol
LogP2.15
Rot. Bonds4

About 4-(2,2-difluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid

4-(2,2-difluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid (PubChem CID 60922518) has the molecular formula C9H10F2N2O2S and a molecular weight of 248.25 g/mol. Its IUPAC name is 4-(2,2-difluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2,2-difluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
PubChem CID60922518
Molecular FormulaC9H10F2N2O2S
Molecular Weight248.25 g/mol
Exact Mass248.04
IUPAC Name4-(2,2-difluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCC(F)F)n1
InChIInChI=1S/C9H10F2N2O2S/c1-4-7(9(14)15)8(13-5(2)12-4)16-3-6(10)11/h6H,3H2,1-2H3,(H,14,15)
InChIKeyKSVWEUHWYITNJD-UHFFFAOYSA-N
XLogP2.15
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2,2-difluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2,2-difluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid (CID 60922518) is 4-(2,2-difluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2,2-difluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2,2-difluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid is Cc1nc(C)c(C(=O)O)c(SCC(F)F)n1.
What is the InChIKey of 4-(2,2-difluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid?
The InChIKey is KSVWEUHWYITNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O2S/c1-4-7(9(14)15)8(13-5(2)12-4)16-3-6(10)11/h6H,3H2,1-2H3,(H,14,15).
What are the key properties of 4-(2,2-difluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid?
4-(2,2-difluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid has a molecular weight of 248.25 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 60922518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).