3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoic acid

C10H14N2O2S — CID 4962669

IUPAC3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoic acid
SMILESCSc1nc(C)c(CCC(=O)O)c(C)n1
InChIInChI=1S/C10H14N2O2S/c1-6-8(4-5-9(13)14)7(2)12-10(11-6)15-3/h4-5H2,1-3H3,(H,13,14)
InChIKeyKVVJWSSSKDKJHV-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.83
Rot. Bonds4

About 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoic acid

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoic acid (PubChem CID 4962669) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoic acid
PubChem CID4962669
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoic acid
SMILESCSc1nc(C)c(CCC(=O)O)c(C)n1
InChIInChI=1S/C10H14N2O2S/c1-6-8(4-5-9(13)14)7(2)12-10(11-6)15-3/h4-5H2,1-3H3,(H,13,14)
InChIKeyKVVJWSSSKDKJHV-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoic acid?
The IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoic acid (CID 4962669) is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoic acid.
What is the SMILES notation for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoic acid?
The canonical SMILES for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoic acid is CSc1nc(C)c(CCC(=O)O)c(C)n1.
What is the InChIKey of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoic acid?
The InChIKey is KVVJWSSSKDKJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-6-8(4-5-9(13)14)7(2)12-10(11-6)15-3/h4-5H2,1-3H3,(H,13,14).
What are the key properties of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoic acid?
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoic acid has a molecular weight of 226.30 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 4962669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).