3-phenyl-2-(pyrimidin-2-ylmethylsulfanyl)propanoic acid

C14H14N2O2S — CID 55108485

IUPAC3-phenyl-2-(pyrimidin-2-ylmethylsulfanyl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1)SCc1ncccn1
InChIInChI=1S/C14H14N2O2S/c17-14(18)12(9-11-5-2-1-3-6-11)19-10-13-15-7-4-8-16-13/h1-8,12H,9-10H2,(H,17,18)
InChIKeyYOZQAFLABJXVQA-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.41
Rot. Bonds6

About 3-phenyl-2-(pyrimidin-2-ylmethylsulfanyl)propanoic acid

3-phenyl-2-(pyrimidin-2-ylmethylsulfanyl)propanoic acid (PubChem CID 55108485) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 3-phenyl-2-(pyrimidin-2-ylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-(pyrimidin-2-ylmethylsulfanyl)propanoic acid
PubChem CID55108485
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name3-phenyl-2-(pyrimidin-2-ylmethylsulfanyl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1)SCc1ncccn1
InChIInChI=1S/C14H14N2O2S/c17-14(18)12(9-11-5-2-1-3-6-11)19-10-13-15-7-4-8-16-13/h1-8,12H,9-10H2,(H,17,18)
InChIKeyYOZQAFLABJXVQA-UHFFFAOYSA-N
XLogP2.41
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Phenyl(pyrimidin-4-ylsulfanyl)acetic acid
CID 4598584
Benzeneacetic acid, alpha-((4-methyl-2-pyrimidinyl)thio)-
CID 617958
3-[(2-Pyrimidinylthio)methyl]benzoic acid
CID 893783
4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine;butanedioic acid
CID 44602154
Phenyl(pyrimidin-2-ylsulfanyl) acetic acid
CID 615022
6-({(Z)-[Phenyl(pyrimidin-2-yl)methylidene]amino}oxy)hexanoic acid
CID 10781470
6-[(E)-[phenyl(pyrimidin-2-yl)methylidene]amino]oxyhexanoic acid
CID 10781471
3-Hydroxy-5-phenyl-2-pyrimidin-2-ylsulfanylcyclohex-2-en-1-one
CID 118708976
2-Aminopyrimidine and p-phenylenediacetic acid
CID 67107797
5-butyl-2-(2-fluorophenyl)-4-(5-octylpyrimidin-2-yl)-3H-thiophene-2-carboxylic acid
CID 67746465
6-[2-[(3,4-Difluorophenyl)methylsulfanyl-pyrimidin-5-ylmethyl]-4-oxopyrimidin-1-yl]hexanoic acid
CID 70132351
2-(2-Fluoro-6-pyrimidin-2-ylphenyl)acetic acid
CID 123801759

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(pyrimidin-2-ylmethylsulfanyl)propanoic acid?
The IUPAC name of 3-phenyl-2-(pyrimidin-2-ylmethylsulfanyl)propanoic acid (CID 55108485) is 3-phenyl-2-(pyrimidin-2-ylmethylsulfanyl)propanoic acid.
What is the SMILES notation for 3-phenyl-2-(pyrimidin-2-ylmethylsulfanyl)propanoic acid?
The canonical SMILES for 3-phenyl-2-(pyrimidin-2-ylmethylsulfanyl)propanoic acid is O=C(O)C(Cc1ccccc1)SCc1ncccn1.
What is the InChIKey of 3-phenyl-2-(pyrimidin-2-ylmethylsulfanyl)propanoic acid?
The InChIKey is YOZQAFLABJXVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c17-14(18)12(9-11-5-2-1-3-6-11)19-10-13-15-7-4-8-16-13/h1-8,12H,9-10H2,(H,17,18).
What are the key properties of 3-phenyl-2-(pyrimidin-2-ylmethylsulfanyl)propanoic acid?
3-phenyl-2-(pyrimidin-2-ylmethylsulfanyl)propanoic acid has a molecular weight of 274.35 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(pyrimidin-2-ylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 55108485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).