5-bromo-3-but-3-enylpyrimidin-4-one

C8H9BrN2O — CID 66308929

IUPAC5-bromo-3-but-3-enylpyrimidin-4-one
SMILESC=CCCn1cncc(Br)c1=O
InChIInChI=1S/C8H9BrN2O/c1-2-3-4-11-6-10-5-7(9)8(11)12/h2,5-6H,1,3-4H2
InChIKeyPYKABBITDQINAO-UHFFFAOYSA-N
MW229.08 g/mol
LogP1.58
Rot. Bonds3

About 5-bromo-3-but-3-enylpyrimidin-4-one

5-bromo-3-but-3-enylpyrimidin-4-one (PubChem CID 66308929) has the molecular formula C8H9BrN2O and a molecular weight of 229.08 g/mol. Its IUPAC name is 5-bromo-3-but-3-enylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-but-3-enylpyrimidin-4-one
PubChem CID66308929
Molecular FormulaC8H9BrN2O
Molecular Weight229.08 g/mol
Exact Mass227.99
IUPAC Name5-bromo-3-but-3-enylpyrimidin-4-one
SMILESC=CCCn1cncc(Br)c1=O
InChIInChI=1S/C8H9BrN2O/c1-2-3-4-11-6-10-5-7(9)8(11)12/h2,5-6H,1,3-4H2
InChIKeyPYKABBITDQINAO-UHFFFAOYSA-N
XLogP1.58
TPSA34.89 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 ≤ 51.58
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-3-but-3-enylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-but-3-enylpyrimidin-4-one (CID 66308929) is 5-bromo-3-but-3-enylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-but-3-enylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-but-3-enylpyrimidin-4-one is C=CCCn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-but-3-enylpyrimidin-4-one?
The InChIKey is PYKABBITDQINAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O/c1-2-3-4-11-6-10-5-7(9)8(11)12/h2,5-6H,1,3-4H2.
What are the key properties of 5-bromo-3-but-3-enylpyrimidin-4-one?
5-bromo-3-but-3-enylpyrimidin-4-one has a molecular weight of 229.08 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-but-3-enylpyrimidin-4-one is sourced from PubChem (CID 66308929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).