2-(5-bromo-2,6-dimethylpyrimidin-4-yl)sulfanylacetic acid

C8H9BrN2O2S — CID 130679150

IUPAC2-(5-bromo-2,6-dimethylpyrimidin-4-yl)sulfanylacetic acid
SMILESCc1nc(C)c(Br)c(SCC(=O)O)n1
InChIInChI=1S/C8H9BrN2O2S/c1-4-7(9)8(11-5(2)10-4)14-3-6(12)13/h3H2,1-2H3,(H,12,13)
InChIKeyOCEDCXKZERBJAE-UHFFFAOYSA-N
MW277.14 g/mol
LogP2.03
Rot. Bonds3

About 2-(5-bromo-2,6-dimethylpyrimidin-4-yl)sulfanylacetic acid

2-(5-bromo-2,6-dimethylpyrimidin-4-yl)sulfanylacetic acid (PubChem CID 130679150) has the molecular formula C8H9BrN2O2S and a molecular weight of 277.14 g/mol. Its IUPAC name is 2-(5-bromo-2,6-dimethylpyrimidin-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(5-bromo-2,6-dimethylpyrimidin-4-yl)sulfanylacetic acid
PubChem CID130679150
Molecular FormulaC8H9BrN2O2S
Molecular Weight277.14 g/mol
Exact Mass275.96
IUPAC Name2-(5-bromo-2,6-dimethylpyrimidin-4-yl)sulfanylacetic acid
SMILESCc1nc(C)c(Br)c(SCC(=O)O)n1
InChIInChI=1S/C8H9BrN2O2S/c1-4-7(9)8(11-5(2)10-4)14-3-6(12)13/h3H2,1-2H3,(H,12,13)
InChIKeyOCEDCXKZERBJAE-UHFFFAOYSA-N
XLogP2.03
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.14
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,6-dimethylpyrimidin-4-yl)sulfanylacetic acid?
The IUPAC name of 2-(5-bromo-2,6-dimethylpyrimidin-4-yl)sulfanylacetic acid (CID 130679150) is 2-(5-bromo-2,6-dimethylpyrimidin-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(5-bromo-2,6-dimethylpyrimidin-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-(5-bromo-2,6-dimethylpyrimidin-4-yl)sulfanylacetic acid is Cc1nc(C)c(Br)c(SCC(=O)O)n1.
What is the InChIKey of 2-(5-bromo-2,6-dimethylpyrimidin-4-yl)sulfanylacetic acid?
The InChIKey is OCEDCXKZERBJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2S/c1-4-7(9)8(11-5(2)10-4)14-3-6(12)13/h3H2,1-2H3,(H,12,13).
What are the key properties of 2-(5-bromo-2,6-dimethylpyrimidin-4-yl)sulfanylacetic acid?
2-(5-bromo-2,6-dimethylpyrimidin-4-yl)sulfanylacetic acid has a molecular weight of 277.14 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,6-dimethylpyrimidin-4-yl)sulfanylacetic acid is sourced from PubChem (CID 130679150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).