4-(2,2-difluoroethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid

C10H12F2N2O2S — CID 54939223

IUPAC4-(2,2-difluoroethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid
SMILESCCc1nc(C)c(C(=O)O)c(SCC(F)F)n1
InChIInChI=1S/C10H12F2N2O2S/c1-3-7-13-5(2)8(10(15)16)9(14-7)17-4-6(11)12/h6H,3-4H2,1-2H3,(H,15,16)
InChIKeyVOHKTWZIWJGPJS-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.40
Rot. Bonds5

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

4-(2,2-difluoroethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid (PubChem CID 54939223) has the molecular formula C10H12F2N2O2S and a molecular weight of 262.28 g/mol. Its IUPAC name is 4-(2,2-difluoroethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2,2-difluoroethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid
PubChem CID54939223
Molecular FormulaC10H12F2N2O2S
Molecular Weight262.28 g/mol
Exact Mass262.06
IUPAC Name4-(2,2-difluoroethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid
SMILESCCc1nc(C)c(C(=O)O)c(SCC(F)F)n1
InChIInChI=1S/C10H12F2N2O2S/c1-3-7-13-5(2)8(10(15)16)9(14-7)17-4-6(11)12/h6H,3-4H2,1-2H3,(H,15,16)
InChIKeyVOHKTWZIWJGPJS-UHFFFAOYSA-N
XLogP2.40
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2,2-difluoroethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid (CID 54939223) is 4-(2,2-difluoroethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2,2-difluoroethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2,2-difluoroethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid is CCc1nc(C)c(C(=O)O)c(SCC(F)F)n1.
What is the InChIKey of 4-(2,2-difluoroethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is VOHKTWZIWJGPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O2S/c1-3-7-13-5(2)8(10(15)16)9(14-7)17-4-6(11)12/h6H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 4-(2,2-difluoroethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid?
4-(2,2-difluoroethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 262.28 g/mol, XLogP of 2.40, 5 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-ethyl-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 54939223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).