4-(2-fluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

C8H9FN2O3S — CID 80698478

IUPAC4-(2-fluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCF)c1C(=O)O
InChIInChI=1S/C8H9FN2O3S/c1-4-5(7(12)13)6(15-3-2-9)11-8(14)10-4/h2-3H2,1H3,(H,12,13)(H,10,11,14)
InChIKeyVQPOUSKROFTAHH-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.84
Rot. Bonds4

About 4-(2-fluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

4-(2-fluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 80698478) has the molecular formula C8H9FN2O3S and a molecular weight of 232.24 g/mol. Its IUPAC name is 4-(2-fluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-fluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID80698478
Molecular FormulaC8H9FN2O3S
Molecular Weight232.24 g/mol
Exact Mass232.03
IUPAC Name4-(2-fluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCF)c1C(=O)O
InChIInChI=1S/C8H9FN2O3S/c1-4-5(7(12)13)6(15-3-2-9)11-8(14)10-4/h2-3H2,1H3,(H,12,13)(H,10,11,14)
InChIKeyVQPOUSKROFTAHH-UHFFFAOYSA-N
XLogP0.84
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2-fluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 80698478) is 4-(2-fluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2-fluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2-fluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCCF)c1C(=O)O.
What is the InChIKey of 4-(2-fluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is VQPOUSKROFTAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O3S/c1-4-5(7(12)13)6(15-3-2-9)11-8(14)10-4/h2-3H2,1H3,(H,12,13)(H,10,11,14).
What are the key properties of 4-(2-fluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-(2-fluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 80698478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).