4-ethylsulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid

C9H12N2O2S — CID 16776765

IUPAC4-ethylsulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCCSc1nc(C)nc(C)c1C(=O)O
InChIInChI=1S/C9H12N2O2S/c1-4-14-8-7(9(12)13)5(2)10-6(3)11-8/h4H2,1-3H3,(H,12,13)
InChIKeyBQNGOQAJPGLUJG-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.90
Rot. Bonds3

About 4-ethylsulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid

4-ethylsulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid (PubChem CID 16776765) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 4-ethylsulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-ethylsulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid
PubChem CID16776765
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name4-ethylsulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCCSc1nc(C)nc(C)c1C(=O)O
InChIInChI=1S/C9H12N2O2S/c1-4-14-8-7(9(12)13)5(2)10-6(3)11-8/h4H2,1-3H3,(H,12,13)
InChIKeyBQNGOQAJPGLUJG-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-ethylsulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid (CID 16776765) is 4-ethylsulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-ethylsulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-ethylsulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid is CCSc1nc(C)nc(C)c1C(=O)O.
What is the InChIKey of 4-ethylsulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid?
The InChIKey is BQNGOQAJPGLUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-4-14-8-7(9(12)13)5(2)10-6(3)11-8/h4H2,1-3H3,(H,12,13).
What are the key properties of 4-ethylsulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid?
4-ethylsulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid has a molecular weight of 212.27 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 16776765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).