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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Related Compounds

Phenyl(pyrimidin-4-ylsulfanyl)acetic acid
CID 4598584
Ethyl 3-(2-fluorobenzyl)-1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinecarboxylate
CID 45169262
6-[2-[(3,4-Difluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]hexanoic acid
CID 18470476
Methyl 2,2-Dimethyl-3-(2-fluorophenyl)-3-(4-methylthio-5-pyrimidinyl)propanoate
CID 23227007
4-[2-[(4-Fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]cyclohexane-1-carboxylic acid
CID 59900381
5-butyl-2-(2-fluorophenyl)-4-(5-octylpyrimidin-2-yl)-3H-thiophene-2-carboxylic acid
CID 67746465
5-(3-Fluoro-2-methylphenyl)-3-pyrimidin-5-ylcyclopent-2-ene-1-carboxylic acid
CID 117603227
1-(3-Fluoro-2-methylphenyl)-3-pyrimidin-5-ylcyclopent-2-ene-1-carboxylic acid
CID 117603360
(1S)-1-(3-fluoro-2-methylphenyl)-3-pyrimidin-5-ylcyclopent-2-ene-1-carboxylic acid
CID 117622238
3-(4-Fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid
CID 123193569
(3S)-3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid
CID 126664331
2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methyl-3,6-dihydro-2H-pyridin-4-yl]acetic acid
CID 168150435

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).