5-bromo-3-[(E)-but-2-enyl]-6-methylpyrimidin-4-one

C9H11BrN2O — CID 66310452

IUPAC5-bromo-3-[(E)-but-2-enyl]-6-methylpyrimidin-4-one
SMILESC/C=C/Cn1cnc(C)c(Br)c1=O
InChIInChI=1S/C9H11BrN2O/c1-3-4-5-12-6-11-7(2)8(10)9(12)13/h3-4,6H,5H2,1-2H3/b4-3+
InChIKeyDBERRZILBNCHRM-ONEGZZNKSA-N
MW243.10 g/mol
LogP1.89
Rot. Bonds2

About 5-bromo-3-[(E)-but-2-enyl]-6-methylpyrimidin-4-one

5-bromo-3-[(E)-but-2-enyl]-6-methylpyrimidin-4-one (PubChem CID 66310452) has the molecular formula C9H11BrN2O and a molecular weight of 243.10 g/mol. Its IUPAC name is 5-bromo-3-[(E)-but-2-enyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(E)-but-2-enyl]-6-methylpyrimidin-4-one
PubChem CID66310452
Molecular FormulaC9H11BrN2O
Molecular Weight243.10 g/mol
Exact Mass242.01
IUPAC Name5-bromo-3-[(E)-but-2-enyl]-6-methylpyrimidin-4-one
SMILESC/C=C/Cn1cnc(C)c(Br)c1=O
InChIInChI=1S/C9H11BrN2O/c1-3-4-5-12-6-11-7(2)8(10)9(12)13/h3-4,6H,5H2,1-2H3/b4-3+
InChIKeyDBERRZILBNCHRM-ONEGZZNKSA-N
XLogP1.89
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 51.89
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-[(E)-but-2-enyl]-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(E)-but-2-enyl]-6-methylpyrimidin-4-one (CID 66310452) is 5-bromo-3-[(E)-but-2-enyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(E)-but-2-enyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(E)-but-2-enyl]-6-methylpyrimidin-4-one is C/C=C/Cn1cnc(C)c(Br)c1=O.
What is the InChIKey of 5-bromo-3-[(E)-but-2-enyl]-6-methylpyrimidin-4-one?
The InChIKey is DBERRZILBNCHRM-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H11BrN2O/c1-3-4-5-12-6-11-7(2)8(10)9(12)13/h3-4,6H,5H2,1-2H3/b4-3+.
What are the key properties of 5-bromo-3-[(E)-but-2-enyl]-6-methylpyrimidin-4-one?
5-bromo-3-[(E)-but-2-enyl]-6-methylpyrimidin-4-one has a molecular weight of 243.10 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(E)-but-2-enyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 66310452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).