5-bromo-2-but-3-en-2-yloxypyrimidine

C8H9BrN2O — CID 118856341

IUPAC5-bromo-2-but-3-en-2-yloxypyrimidine
SMILESC=CC(C)Oc1ncc(Br)cn1
InChIInChI=1S/C8H9BrN2O/c1-3-6(2)12-8-10-4-7(9)5-11-8/h3-6H,1H2,2H3
InChIKeyTVEGHSPAFAVWIE-UHFFFAOYSA-N
MW229.08 g/mol
LogP2.19
Rot. Bonds3

About 5-bromo-2-but-3-en-2-yloxypyrimidine

5-bromo-2-but-3-en-2-yloxypyrimidine (PubChem CID 118856341) has the molecular formula C8H9BrN2O and a molecular weight of 229.08 g/mol. Its IUPAC name is 5-bromo-2-but-3-en-2-yloxypyrimidine.

Molecular Properties

Compound Name5-bromo-2-but-3-en-2-yloxypyrimidine
PubChem CID118856341
Molecular FormulaC8H9BrN2O
Molecular Weight229.08 g/mol
Exact Mass227.99
IUPAC Name5-bromo-2-but-3-en-2-yloxypyrimidine
SMILESC=CC(C)Oc1ncc(Br)cn1
InChIInChI=1S/C8H9BrN2O/c1-3-6(2)12-8-10-4-7(9)5-11-8/h3-6H,1H2,2H3
InChIKeyTVEGHSPAFAVWIE-UHFFFAOYSA-N
XLogP2.19
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.08
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-but-3-en-2-yloxypyrimidine?
The IUPAC name of 5-bromo-2-but-3-en-2-yloxypyrimidine (CID 118856341) is 5-bromo-2-but-3-en-2-yloxypyrimidine.
What is the SMILES notation for 5-bromo-2-but-3-en-2-yloxypyrimidine?
The canonical SMILES for 5-bromo-2-but-3-en-2-yloxypyrimidine is C=CC(C)Oc1ncc(Br)cn1.
What is the InChIKey of 5-bromo-2-but-3-en-2-yloxypyrimidine?
The InChIKey is TVEGHSPAFAVWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O/c1-3-6(2)12-8-10-4-7(9)5-11-8/h3-6H,1H2,2H3.
What are the key properties of 5-bromo-2-but-3-en-2-yloxypyrimidine?
5-bromo-2-but-3-en-2-yloxypyrimidine has a molecular weight of 229.08 g/mol, XLogP of 2.19, 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-en-2-yloxypyrimidine is sourced from PubChem (CID 118856341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).