5-bromo-4-but-3-enylpyrimidine

C8H9BrN2 — CID 71303684

IUPAC5-bromo-4-but-3-enylpyrimidine
SMILESC=CCCc1ncncc1Br
InChIInChI=1S/C8H9BrN2/c1-2-3-4-8-7(9)5-10-6-11-8/h2,5-6H,1,3-4H2
InChIKeyHKIWBFYKJXBMOD-UHFFFAOYSA-N
MW213.08 g/mol
LogP2.36
Rot. Bonds3

About 5-bromo-4-but-3-enylpyrimidine

5-bromo-4-but-3-enylpyrimidine (PubChem CID 71303684) has the molecular formula C8H9BrN2 and a molecular weight of 213.08 g/mol. Its IUPAC name is 5-bromo-4-but-3-enylpyrimidine.

Molecular Properties

Compound Name5-bromo-4-but-3-enylpyrimidine
PubChem CID71303684
Molecular FormulaC8H9BrN2
Molecular Weight213.08 g/mol
Exact Mass211.99
IUPAC Name5-bromo-4-but-3-enylpyrimidine
SMILESC=CCCc1ncncc1Br
InChIInChI=1S/C8H9BrN2/c1-2-3-4-8-7(9)5-10-6-11-8/h2,5-6H,1,3-4H2
InChIKeyHKIWBFYKJXBMOD-UHFFFAOYSA-N
XLogP2.36
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.08
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-4-but-3-enylpyrimidine?
The IUPAC name of 5-bromo-4-but-3-enylpyrimidine (CID 71303684) is 5-bromo-4-but-3-enylpyrimidine.
What is the SMILES notation for 5-bromo-4-but-3-enylpyrimidine?
The canonical SMILES for 5-bromo-4-but-3-enylpyrimidine is C=CCCc1ncncc1Br.
What is the InChIKey of 5-bromo-4-but-3-enylpyrimidine?
The InChIKey is HKIWBFYKJXBMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2/c1-2-3-4-8-7(9)5-10-6-11-8/h2,5-6H,1,3-4H2.
What are the key properties of 5-bromo-4-but-3-enylpyrimidine?
5-bromo-4-but-3-enylpyrimidine has a molecular weight of 213.08 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-but-3-enylpyrimidine is sourced from PubChem (CID 71303684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).