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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Related Compounds

4-methyl-2-propan-2-yl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid
CID 43513963
4-methyl-6-(3-methylsulfonylpropylsulfanyl)-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 63190868
4-(2-fluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 80698478
4-methyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 43513936
4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 16777869
4-(furan-3-ylmethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 83172613
4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 16777641
4-methyl-6-[(5-methyloxolan-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 103132720
2,4-dimethyl-6-(2-methylpropylsulfanyl)pyrimidine-5-carboxylic acid
CID 16770418
4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
CID 43514150
2,4-dimethyl-6-[2-(3-methylbutoxy)ethylsulfanyl]pyrimidine-5-carboxylic acid
CID 61484055
2-(3-fluoropropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 81105842

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).