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

C8H8F2N2O2S — CID 43514175

IUPAC4-(difluoromethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SC(F)F)n1
InChIInChI=1S/C8H8F2N2O2S/c1-3-5(7(13)14)6(15-8(9)10)12-4(2)11-3/h8H,1-2H3,(H,13,14)
InChIKeyZBNNYTUNKQWQJO-UHFFFAOYSA-N
MW234.23 g/mol
LogP2.11
Rot. Bonds3

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

4-(difluoromethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid (PubChem CID 43514175) has the molecular formula C8H8F2N2O2S and a molecular weight of 234.23 g/mol. Its IUPAC name is 4-(difluoromethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
PubChem CID43514175
Molecular FormulaC8H8F2N2O2S
Molecular Weight234.23 g/mol
Exact Mass234.03
IUPAC Name4-(difluoromethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SC(F)F)n1
InChIInChI=1S/C8H8F2N2O2S/c1-3-5(7(13)14)6(15-8(9)10)12-4(2)11-3/h8H,1-2H3,(H,13,14)
InChIKeyZBNNYTUNKQWQJO-UHFFFAOYSA-N
XLogP2.11
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(difluoromethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid (CID 43514175) is 4-(difluoromethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(difluoromethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(difluoromethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid is Cc1nc(C)c(C(=O)O)c(SC(F)F)n1.
What is the InChIKey of 4-(difluoromethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid?
The InChIKey is ZBNNYTUNKQWQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2O2S/c1-3-5(7(13)14)6(15-8(9)10)12-4(2)11-3/h8H,1-2H3,(H,13,14).
What are the key properties of 4-(difluoromethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid?
4-(difluoromethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid has a molecular weight of 234.23 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 43514175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).