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

C9H11FN2O2S — CID 80698594

IUPAC4-(2-fluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCCF)n1
InChIInChI=1S/C9H11FN2O2S/c1-5-7(9(13)14)8(15-4-3-10)12-6(2)11-5/h3-4H2,1-2H3,(H,13,14)
InChIKeyRIMHQSANWCVBCG-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.85
Rot. Bonds4

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

4-(2-fluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid (PubChem CID 80698594) has the molecular formula C9H11FN2O2S and a molecular weight of 230.26 g/mol. Its IUPAC name is 4-(2-fluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-fluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
PubChem CID80698594
Molecular FormulaC9H11FN2O2S
Molecular Weight230.26 g/mol
Exact Mass230.05
IUPAC Name4-(2-fluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCCF)n1
InChIInChI=1S/C9H11FN2O2S/c1-5-7(9(13)14)8(15-4-3-10)12-6(2)11-5/h3-4H2,1-2H3,(H,13,14)
InChIKeyRIMHQSANWCVBCG-UHFFFAOYSA-N
XLogP1.85
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2-fluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid (CID 80698594) is 4-(2-fluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2-fluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2-fluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid is Cc1nc(C)c(C(=O)O)c(SCCF)n1.
What is the InChIKey of 4-(2-fluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid?
The InChIKey is RIMHQSANWCVBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O2S/c1-5-7(9(13)14)8(15-4-3-10)12-6(2)11-5/h3-4H2,1-2H3,(H,13,14).
What are the key properties of 4-(2-fluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid?
4-(2-fluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid has a molecular weight of 230.26 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 80698594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).