5-bromo-2-butoxy-4-fluoropyrimidine

C8H10BrFN2O — CID 118005221

IUPAC5-bromo-2-butoxy-4-fluoropyrimidine
SMILESCCCCOc1ncc(Br)c(F)n1
InChIInChI=1S/C8H10BrFN2O/c1-2-3-4-13-8-11-5-6(9)7(10)12-8/h5H,2-4H2,1H3
InChIKeyKPRQGCAJPGCRFC-UHFFFAOYSA-N
MW249.08 g/mol
LogP2.56
Rot. Bonds4

About 5-bromo-2-butoxy-4-fluoropyrimidine

5-bromo-2-butoxy-4-fluoropyrimidine (PubChem CID 118005221) has the molecular formula C8H10BrFN2O and a molecular weight of 249.08 g/mol. Its IUPAC name is 5-bromo-2-butoxy-4-fluoropyrimidine.

Molecular Properties

Compound Name5-bromo-2-butoxy-4-fluoropyrimidine
PubChem CID118005221
Molecular FormulaC8H10BrFN2O
Molecular Weight249.08 g/mol
Exact Mass248.00
IUPAC Name5-bromo-2-butoxy-4-fluoropyrimidine
SMILESCCCCOc1ncc(Br)c(F)n1
InChIInChI=1S/C8H10BrFN2O/c1-2-3-4-13-8-11-5-6(9)7(10)12-8/h5H,2-4H2,1H3
InChIKeyKPRQGCAJPGCRFC-UHFFFAOYSA-N
XLogP2.56
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.08
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-bromo-2-butoxy-4-fluoropyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butoxy-4-fluoropyrimidine?
The IUPAC name of 5-bromo-2-butoxy-4-fluoropyrimidine (CID 118005221) is 5-bromo-2-butoxy-4-fluoropyrimidine.
What is the SMILES notation for 5-bromo-2-butoxy-4-fluoropyrimidine?
The canonical SMILES for 5-bromo-2-butoxy-4-fluoropyrimidine is CCCCOc1ncc(Br)c(F)n1.
What is the InChIKey of 5-bromo-2-butoxy-4-fluoropyrimidine?
The InChIKey is KPRQGCAJPGCRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrFN2O/c1-2-3-4-13-8-11-5-6(9)7(10)12-8/h5H,2-4H2,1H3.
What are the key properties of 5-bromo-2-butoxy-4-fluoropyrimidine?
5-bromo-2-butoxy-4-fluoropyrimidine has a molecular weight of 249.08 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butoxy-4-fluoropyrimidine is sourced from PubChem (CID 118005221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).