2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid

C9H12N2O2S — CID 2772428

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid
SMILESCc1cc(C)nc(SC(C)C(=O)O)n1
InChIInChI=1S/C9H12N2O2S/c1-5-4-6(2)11-9(10-5)14-7(3)8(12)13/h4,7H,1-3H3,(H,12,13)
InChIKeyOFYICVNRPJIHRH-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.66
Rot. Bonds3

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid

2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid (PubChem CID 2772428) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid
PubChem CID2772428
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid
SMILESCc1cc(C)nc(SC(C)C(=O)O)n1
InChIInChI=1S/C9H12N2O2S/c1-5-4-6(2)11-9(10-5)14-7(3)8(12)13/h4,7H,1-3H3,(H,12,13)
InChIKeyOFYICVNRPJIHRH-UHFFFAOYSA-N
XLogP1.66
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid (CID 2772428) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid is Cc1cc(C)nc(SC(C)C(=O)O)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid?
The InChIKey is OFYICVNRPJIHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-5-4-6(2)11-9(10-5)14-7(3)8(12)13/h4,7H,1-3H3,(H,12,13).
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid?
2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid has a molecular weight of 212.27 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 2772428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).