2-(2-fluorophenyl)-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid

C14H13FN2O2S — CID 23227013

IUPAC2-(2-fluorophenyl)-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid
SMILESCSc1ncncc1CC(C(=O)O)c1ccccc1F
InChIInChI=1S/C14H13FN2O2S/c1-20-13-9(7-16-8-17-13)6-11(14(18)19)10-4-2-3-5-12(10)15/h2-5,7-8,11H,6H2,1H3,(H,18,19)
InChIKeyYUCVJCOXZYDQPI-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.75
Rot. Bonds5

About 2-(2-fluorophenyl)-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid

2-(2-fluorophenyl)-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid (PubChem CID 23227013) has the molecular formula C14H13FN2O2S and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(2-fluorophenyl)-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid
PubChem CID23227013
Molecular FormulaC14H13FN2O2S
Molecular Weight292.33 g/mol
Exact Mass292.07
IUPAC Name2-(2-fluorophenyl)-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid
SMILESCSc1ncncc1CC(C(=O)O)c1ccccc1F
InChIInChI=1S/C14H13FN2O2S/c1-20-13-9(7-16-8-17-13)6-11(14(18)19)10-4-2-3-5-12(10)15/h2-5,7-8,11H,6H2,1H3,(H,18,19)
InChIKeyYUCVJCOXZYDQPI-UHFFFAOYSA-N
XLogP2.75
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid?
The IUPAC name of 2-(2-fluorophenyl)-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid (CID 23227013) is 2-(2-fluorophenyl)-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid.
What is the SMILES notation for 2-(2-fluorophenyl)-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid?
The canonical SMILES for 2-(2-fluorophenyl)-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid is CSc1ncncc1CC(C(=O)O)c1ccccc1F.
What is the InChIKey of 2-(2-fluorophenyl)-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid?
The InChIKey is YUCVJCOXZYDQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S/c1-20-13-9(7-16-8-17-13)6-11(14(18)19)10-4-2-3-5-12(10)15/h2-5,7-8,11H,6H2,1H3,(H,18,19).
What are the key properties of 2-(2-fluorophenyl)-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid?
2-(2-fluorophenyl)-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid has a molecular weight of 292.33 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 23227013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).