5-bromo-3-but-3-en-2-yl-6-chloropyrimidin-4-one

C8H8BrClN2O — CID 114583349

IUPAC5-bromo-3-but-3-en-2-yl-6-chloropyrimidin-4-one
SMILESC=CC(C)n1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C8H8BrClN2O/c1-3-5(2)12-4-11-7(10)6(9)8(12)13/h3-5H,1H2,2H3
InChIKeyIVQJFPXLXJKLTP-UHFFFAOYSA-N
MW263.52 g/mol
LogP2.41
Rot. Bonds2

About 5-bromo-3-but-3-en-2-yl-6-chloropyrimidin-4-one

5-bromo-3-but-3-en-2-yl-6-chloropyrimidin-4-one (PubChem CID 114583349) has the molecular formula C8H8BrClN2O and a molecular weight of 263.52 g/mol. Its IUPAC name is 5-bromo-3-but-3-en-2-yl-6-chloropyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-but-3-en-2-yl-6-chloropyrimidin-4-one
PubChem CID114583349
Molecular FormulaC8H8BrClN2O
Molecular Weight263.52 g/mol
Exact Mass261.95
IUPAC Name5-bromo-3-but-3-en-2-yl-6-chloropyrimidin-4-one
SMILESC=CC(C)n1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C8H8BrClN2O/c1-3-5(2)12-4-11-7(10)6(9)8(12)13/h3-5H,1H2,2H3
InChIKeyIVQJFPXLXJKLTP-UHFFFAOYSA-N
XLogP2.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.52
LogP ≤ 52.41
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-en-2-yl-6-chloropyrimidin-4-one?
The IUPAC name of 5-bromo-3-but-3-en-2-yl-6-chloropyrimidin-4-one (CID 114583349) is 5-bromo-3-but-3-en-2-yl-6-chloropyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-but-3-en-2-yl-6-chloropyrimidin-4-one?
The canonical SMILES for 5-bromo-3-but-3-en-2-yl-6-chloropyrimidin-4-one is C=CC(C)n1cnc(Cl)c(Br)c1=O.
What is the InChIKey of 5-bromo-3-but-3-en-2-yl-6-chloropyrimidin-4-one?
The InChIKey is IVQJFPXLXJKLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClN2O/c1-3-5(2)12-4-11-7(10)6(9)8(12)13/h3-5H,1H2,2H3.
What are the key properties of 5-bromo-3-but-3-en-2-yl-6-chloropyrimidin-4-one?
5-bromo-3-but-3-en-2-yl-6-chloropyrimidin-4-one has a molecular weight of 263.52 g/mol, XLogP of 2.41, 2 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-en-2-yl-6-chloropyrimidin-4-one is sourced from PubChem (CID 114583349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).