3-phenyl-2-pyrimidin-4-ylsulfanylpropanoic acid

C13H12N2O2S — CID 61252592

IUPAC3-phenyl-2-pyrimidin-4-ylsulfanylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Sc1ccncn1
InChIInChI=1S/C13H12N2O2S/c16-13(17)11(8-10-4-2-1-3-5-10)18-12-6-7-14-9-15-12/h1-7,9,11H,8H2,(H,16,17)
InChIKeyUHVNRPJVUWXEKI-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.26
Rot. Bonds5

About 3-phenyl-2-pyrimidin-4-ylsulfanylpropanoic acid

3-phenyl-2-pyrimidin-4-ylsulfanylpropanoic acid (PubChem CID 61252592) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 3-phenyl-2-pyrimidin-4-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name3-phenyl-2-pyrimidin-4-ylsulfanylpropanoic acid
PubChem CID61252592
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name3-phenyl-2-pyrimidin-4-ylsulfanylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Sc1ccncn1
InChIInChI=1S/C13H12N2O2S/c16-13(17)11(8-10-4-2-1-3-5-10)18-12-6-7-14-9-15-12/h1-7,9,11H,8H2,(H,16,17)
InChIKeyUHVNRPJVUWXEKI-UHFFFAOYSA-N
XLogP2.26
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid
CID 60794909
3-phenyl-2-(6-propan-2-ylpyrimidin-4-yl)sulfanylpropanoic acid
CID 61239968
2-(5-fluoropyrimidin-2-yl)sulfanyl-3-phenylpropanoic acid
CID 113432101
3-phenyl-2-pyrimidin-4-ylpropanoic acid
CID 104571562
1-phenyl-2-pyrimidin-4-ylsulfanylpropan-1-one
CID 63698537
2-[(3-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
CID 62253887
(2S)-2-methylsulfanyl-3-phenylpropanoic acid
CID 6426746
2-pyrimidin-4-ylsulfanylbutanehydrazide
CID 63697154
3-phenyl-2-(7H-purin-6-ylsulfanyl)propanoic acid
CID 60793479
1-phenyl-2-pyrimidin-4-ylsulfanylethanone
CID 63698362
1-pyrimidin-4-ylsulfanylethanol
CID 54459485
N-(2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl)benzamide
CID 2830410

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-pyrimidin-4-ylsulfanylpropanoic acid?
The IUPAC name of 3-phenyl-2-pyrimidin-4-ylsulfanylpropanoic acid (CID 61252592) is 3-phenyl-2-pyrimidin-4-ylsulfanylpropanoic acid.
What is the SMILES notation for 3-phenyl-2-pyrimidin-4-ylsulfanylpropanoic acid?
The canonical SMILES for 3-phenyl-2-pyrimidin-4-ylsulfanylpropanoic acid is O=C(O)C(Cc1ccccc1)Sc1ccncn1.
What is the InChIKey of 3-phenyl-2-pyrimidin-4-ylsulfanylpropanoic acid?
The InChIKey is UHVNRPJVUWXEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c16-13(17)11(8-10-4-2-1-3-5-10)18-12-6-7-14-9-15-12/h1-7,9,11H,8H2,(H,16,17).
What are the key properties of 3-phenyl-2-pyrimidin-4-ylsulfanylpropanoic acid?
3-phenyl-2-pyrimidin-4-ylsulfanylpropanoic acid has a molecular weight of 260.32 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-pyrimidin-4-ylsulfanylpropanoic acid is sourced from PubChem (CID 61252592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).