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

C16H17FN2O2S — CID 18662967

IUPAC3-(2-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid
SMILESCSc1ncncc1C(c1ccccc1F)C(C)(C)C(=O)O
InChIInChI=1S/C16H17FN2O2S/c1-16(2,15(20)21)13(10-6-4-5-7-12(10)17)11-8-18-9-19-14(11)22-3/h4-9,13H,1-3H3,(H,20,21)
InChIKeyIORWNZOWOXIBFM-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.58
Rot. Bonds5

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

3-(2-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid (PubChem CID 18662967) has the molecular formula C16H17FN2O2S and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid
PubChem CID18662967
Molecular FormulaC16H17FN2O2S
Molecular Weight320.39 g/mol
Exact Mass320.10
IUPAC Name3-(2-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid
SMILESCSc1ncncc1C(c1ccccc1F)C(C)(C)C(=O)O
InChIInChI=1S/C16H17FN2O2S/c1-16(2,15(20)21)13(10-6-4-5-7-12(10)17)11-8-18-9-19-14(11)22-3/h4-9,13H,1-3H3,(H,20,21)
InChIKeyIORWNZOWOXIBFM-UHFFFAOYSA-N
XLogP3.58
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid?
The IUPAC name of 3-(2-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid (CID 18662967) is 3-(2-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid.
What is the SMILES notation for 3-(2-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid?
The canonical SMILES for 3-(2-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid is CSc1ncncc1C(c1ccccc1F)C(C)(C)C(=O)O.
What is the InChIKey of 3-(2-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid?
The InChIKey is IORWNZOWOXIBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2S/c1-16(2,15(20)21)13(10-6-4-5-7-12(10)17)11-8-18-9-19-14(11)22-3/h4-9,13H,1-3H3,(H,20,21).
What are the key properties of 3-(2-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid?
3-(2-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid has a molecular weight of 320.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfanylpyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 18662967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).