4-(2-fluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid

C11H15FN2O2S — CID 80698593

IUPAC4-(2-fluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nc(C(C)C)nc(SCCF)c1C(=O)O
InChIInChI=1S/C11H15FN2O2S/c1-6(2)9-13-7(3)8(11(15)16)10(14-9)17-5-4-12/h6H,4-5H2,1-3H3,(H,15,16)
InChIKeyHPPUUHLGXQUSAZ-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.67
Rot. Bonds5

About 4-(2-fluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid

4-(2-fluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 80698593) has the molecular formula C11H15FN2O2S and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-(2-fluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-fluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID80698593
Molecular FormulaC11H15FN2O2S
Molecular Weight258.32 g/mol
Exact Mass258.08
IUPAC Name4-(2-fluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nc(C(C)C)nc(SCCF)c1C(=O)O
InChIInChI=1S/C11H15FN2O2S/c1-6(2)9-13-7(3)8(11(15)16)10(14-9)17-5-4-12/h6H,4-5H2,1-3H3,(H,15,16)
InChIKeyHPPUUHLGXQUSAZ-UHFFFAOYSA-N
XLogP2.67
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2-fluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid (CID 80698593) is 4-(2-fluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2-fluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2-fluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid is Cc1nc(C(C)C)nc(SCCF)c1C(=O)O.
What is the InChIKey of 4-(2-fluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is HPPUUHLGXQUSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O2S/c1-6(2)9-13-7(3)8(11(15)16)10(14-9)17-5-4-12/h6H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 4-(2-fluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
4-(2-fluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 80698593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).