5-bromo-2-(but-3-yn-2-yloxymethyl)pyrimidine

C9H9BrN2O — CID 169247668

IUPAC5-bromo-2-(but-3-yn-2-yloxymethyl)pyrimidine
SMILESC#CC(C)OCc1ncc(Br)cn1
InChIInChI=1S/C9H9BrN2O/c1-3-7(2)13-6-9-11-4-8(10)5-12-9/h1,4-5,7H,6H2,2H3
InChIKeyDEFGXBLLXQGZIA-UHFFFAOYSA-N
MW241.09 g/mol
LogP1.78
Rot. Bonds3

About 5-bromo-2-(but-3-yn-2-yloxymethyl)pyrimidine

5-bromo-2-(but-3-yn-2-yloxymethyl)pyrimidine (PubChem CID 169247668) has the molecular formula C9H9BrN2O and a molecular weight of 241.09 g/mol. Its IUPAC name is 5-bromo-2-(but-3-yn-2-yloxymethyl)pyrimidine.

Molecular Properties

Compound Name5-bromo-2-(but-3-yn-2-yloxymethyl)pyrimidine
PubChem CID169247668
Molecular FormulaC9H9BrN2O
Molecular Weight241.09 g/mol
Exact Mass239.99
IUPAC Name5-bromo-2-(but-3-yn-2-yloxymethyl)pyrimidine
SMILESC#CC(C)OCc1ncc(Br)cn1
InChIInChI=1S/C9H9BrN2O/c1-3-7(2)13-6-9-11-4-8(10)5-12-9/h1,4-5,7H,6H2,2H3
InChIKeyDEFGXBLLXQGZIA-UHFFFAOYSA-N
XLogP1.78
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.09
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-bromo-2-(but-3-yn-2-yloxymethyl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-[[(2R)-but-3-yn-2-yl]oxymethyl]pyrimidine
CID 169247761
5-bromo-2-but-3-yn-2-yloxy-3-methylpyridine
CID 106795090
5-bromo-N-pent-1-yn-3-ylpyrimidin-2-amine
CID 103578187
5-bromo-2-(2-propan-2-yloxyethoxy)pyrimidine
CID 63867544
5-bromo-2-butan-2-ylpyrimidine
CID 130120212
3-bromo-2-but-3-yn-2-yloxypyridine
CID 106795101
5-bromo-N-(1-methoxy-3-methylbutan-2-yl)pyrimidin-2-amine
CID 65048689
1-(5-bromopyrimidin-2-yl)-2-methylpropan-2-amine
CID 66764585
2-(5-bromopyrimidin-2-yl)-N,N-dimethylethanamine
CID 105487467
5-bromo-2-(2-bromo-2-phenylethyl)pyrimidine
CID 63873636
5-bromo-2-(4-methylpentan-2-yloxymethyl)pyridine
CID 104809745
6-but-3-yn-2-yloxy-4-methylpyridin-3-amine
CID 130497727

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(but-3-yn-2-yloxymethyl)pyrimidine?
The IUPAC name of 5-bromo-2-(but-3-yn-2-yloxymethyl)pyrimidine (CID 169247668) is 5-bromo-2-(but-3-yn-2-yloxymethyl)pyrimidine.
What is the SMILES notation for 5-bromo-2-(but-3-yn-2-yloxymethyl)pyrimidine?
The canonical SMILES for 5-bromo-2-(but-3-yn-2-yloxymethyl)pyrimidine is C#CC(C)OCc1ncc(Br)cn1.
What is the InChIKey of 5-bromo-2-(but-3-yn-2-yloxymethyl)pyrimidine?
The InChIKey is DEFGXBLLXQGZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O/c1-3-7(2)13-6-9-11-4-8(10)5-12-9/h1,4-5,7H,6H2,2H3.
What are the key properties of 5-bromo-2-(but-3-yn-2-yloxymethyl)pyrimidine?
5-bromo-2-(but-3-yn-2-yloxymethyl)pyrimidine has a molecular weight of 241.09 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(but-3-yn-2-yloxymethyl)pyrimidine is sourced from PubChem (CID 169247668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).