4-tert-butyl-2-ethoxypyrimidine-5-carboxylic acid

C11H16N2O3 — CID 83891615

IUPAC4-tert-butyl-2-ethoxypyrimidine-5-carboxylic acid
SMILESCCOc1ncc(C(=O)O)c(C(C)(C)C)n1
InChIInChI=1S/C11H16N2O3/c1-5-16-10-12-6-7(9(14)15)8(13-10)11(2,3)4/h6H,5H2,1-4H3,(H,14,15)
InChIKeyVBQZMJKUWIBURY-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.87
Rot. Bonds3

About 4-tert-butyl-2-ethoxypyrimidine-5-carboxylic acid

4-tert-butyl-2-ethoxypyrimidine-5-carboxylic acid (PubChem CID 83891615) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-tert-butyl-2-ethoxypyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-ethoxypyrimidine-5-carboxylic acid
PubChem CID83891615
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name4-tert-butyl-2-ethoxypyrimidine-5-carboxylic acid
SMILESCCOc1ncc(C(=O)O)c(C(C)(C)C)n1
InChIInChI=1S/C11H16N2O3/c1-5-16-10-12-6-7(9(14)15)8(13-10)11(2,3)4/h6H,5H2,1-4H3,(H,14,15)
InChIKeyVBQZMJKUWIBURY-UHFFFAOYSA-N
XLogP1.87
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-ethoxypyrimidine-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-ethoxypyrimidine-5-carboxylic acid (CID 83891615) is 4-tert-butyl-2-ethoxypyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-ethoxypyrimidine-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-ethoxypyrimidine-5-carboxylic acid is CCOc1ncc(C(=O)O)c(C(C)(C)C)n1.
What is the InChIKey of 4-tert-butyl-2-ethoxypyrimidine-5-carboxylic acid?
The InChIKey is VBQZMJKUWIBURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-5-16-10-12-6-7(9(14)15)8(13-10)11(2,3)4/h6H,5H2,1-4H3,(H,14,15).
What are the key properties of 4-tert-butyl-2-ethoxypyrimidine-5-carboxylic acid?
4-tert-butyl-2-ethoxypyrimidine-5-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-ethoxypyrimidine-5-carboxylic acid is sourced from PubChem (CID 83891615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).