5-bromo-6-methyl-3-prop-2-enylpyrimidin-4-one

C8H9BrN2O — CID 66309411

IUPAC5-bromo-6-methyl-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C8H9BrN2O/c1-3-4-11-5-10-6(2)7(9)8(11)12/h3,5H,1,4H2,2H3
InChIKeyXOBAUUHLUFJYLG-UHFFFAOYSA-N
MW229.08 g/mol
LogP1.50
Rot. Bonds2

About 5-bromo-6-methyl-3-prop-2-enylpyrimidin-4-one

5-bromo-6-methyl-3-prop-2-enylpyrimidin-4-one (PubChem CID 66309411) has the molecular formula C8H9BrN2O and a molecular weight of 229.08 g/mol. Its IUPAC name is 5-bromo-6-methyl-3-prop-2-enylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-methyl-3-prop-2-enylpyrimidin-4-one
PubChem CID66309411
Molecular FormulaC8H9BrN2O
Molecular Weight229.08 g/mol
Exact Mass227.99
IUPAC Name5-bromo-6-methyl-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C8H9BrN2O/c1-3-4-11-5-10-6(2)7(9)8(11)12/h3,5H,1,4H2,2H3
InChIKeyXOBAUUHLUFJYLG-UHFFFAOYSA-N
XLogP1.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.08
LogP ≤ 51.50
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-6-methyl-3-prop-2-enylpyrimidin-4-one?
The IUPAC name of 5-bromo-6-methyl-3-prop-2-enylpyrimidin-4-one (CID 66309411) is 5-bromo-6-methyl-3-prop-2-enylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-methyl-3-prop-2-enylpyrimidin-4-one?
The canonical SMILES for 5-bromo-6-methyl-3-prop-2-enylpyrimidin-4-one is C=CCn1cnc(C)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-methyl-3-prop-2-enylpyrimidin-4-one?
The InChIKey is XOBAUUHLUFJYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O/c1-3-4-11-5-10-6(2)7(9)8(11)12/h3,5H,1,4H2,2H3.
What are the key properties of 5-bromo-6-methyl-3-prop-2-enylpyrimidin-4-one?
5-bromo-6-methyl-3-prop-2-enylpyrimidin-4-one has a molecular weight of 229.08 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-3-prop-2-enylpyrimidin-4-one is sourced from PubChem (CID 66309411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).