5-bromo-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione

C9H11BrN2O2 — CID 63779091

IUPAC5-bromo-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione
SMILESCC(C)=CCn1cc(Br)c(=O)[nH]c1=O
InChIInChI=1S/C9H11BrN2O2/c1-6(2)3-4-12-5-7(10)8(13)11-9(12)14/h3,5H,4H2,1-2H3,(H,11,13,14)
InChIKeyKGXMNNFQBRNZOE-UHFFFAOYSA-N
MW259.10 g/mol
LogP1.27
Rot. Bonds2

About 5-bromo-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione

5-bromo-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione (PubChem CID 63779091) has the molecular formula C9H11BrN2O2 and a molecular weight of 259.10 g/mol. Its IUPAC name is 5-bromo-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione
PubChem CID63779091
Molecular FormulaC9H11BrN2O2
Molecular Weight259.10 g/mol
Exact Mass258.00
IUPAC Name5-bromo-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione
SMILESCC(C)=CCn1cc(Br)c(=O)[nH]c1=O
InChIInChI=1S/C9H11BrN2O2/c1-6(2)3-4-12-5-7(10)8(13)11-9(12)14/h3,5H,4H2,1-2H3,(H,11,13,14)
InChIKeyKGXMNNFQBRNZOE-UHFFFAOYSA-N
XLogP1.27
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 51.27
H-Bond Donors ≤ 51
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-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione (CID 63779091) is 5-bromo-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione is CC(C)=CCn1cc(Br)c(=O)[nH]c1=O.
What is the InChIKey of 5-bromo-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione?
The InChIKey is KGXMNNFQBRNZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2/c1-6(2)3-4-12-5-7(10)8(13)11-9(12)14/h3,5H,4H2,1-2H3,(H,11,13,14).
What are the key properties of 5-bromo-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione?
5-bromo-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione has a molecular weight of 259.10 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione is sourced from PubChem (CID 63779091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).