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

C10H14N2O2S — CID 2917118

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoic acid
SMILESCCC(Sc1nc(C)cc(C)n1)C(=O)O
InChIInChI=1S/C10H14N2O2S/c1-4-8(9(13)14)15-10-11-6(2)5-7(3)12-10/h5,8H,4H2,1-3H3,(H,13,14)
InChIKeyBXVJYKWWKYAQJQ-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.05
Rot. Bonds4

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

2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoic acid (PubChem CID 2917118) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoic acid
PubChem CID2917118
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoic acid
SMILESCCC(Sc1nc(C)cc(C)n1)C(=O)O
InChIInChI=1S/C10H14N2O2S/c1-4-8(9(13)14)15-10-11-6(2)5-7(3)12-10/h5,8H,4H2,1-3H3,(H,13,14)
InChIKeyBXVJYKWWKYAQJQ-UHFFFAOYSA-N
XLogP2.05
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.05
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)sulfanylbutanoic acid?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoic acid (CID 2917118) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoic acid.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoic acid?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoic acid is CCC(Sc1nc(C)cc(C)n1)C(=O)O.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoic acid?
The InChIKey is BXVJYKWWKYAQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-4-8(9(13)14)15-10-11-6(2)5-7(3)12-10/h5,8H,4H2,1-3H3,(H,13,14).
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoic acid?
2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoic acid has a molecular weight of 226.30 g/mol, XLogP of 2.05, 4 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)sulfanylbutanoic acid is sourced from PubChem (CID 2917118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).