5-bromo-4-(3-chlorobutan-2-yl)pyrimidine

C8H10BrClN2 — CID 66318685

IUPAC5-bromo-4-(3-chlorobutan-2-yl)pyrimidine
SMILESCC(Cl)C(C)c1ncncc1Br
InChIInChI=1S/C8H10BrClN2/c1-5(6(2)10)8-7(9)3-11-4-12-8/h3-6H,1-2H3
InChIKeyZTQPHFXNQLGNQC-UHFFFAOYSA-N
MW249.54 g/mol
LogP2.97
Rot. Bonds2

About 5-bromo-4-(3-chlorobutan-2-yl)pyrimidine

5-bromo-4-(3-chlorobutan-2-yl)pyrimidine (PubChem CID 66318685) has the molecular formula C8H10BrClN2 and a molecular weight of 249.54 g/mol. Its IUPAC name is 5-bromo-4-(3-chlorobutan-2-yl)pyrimidine.

Molecular Properties

Compound Name5-bromo-4-(3-chlorobutan-2-yl)pyrimidine
PubChem CID66318685
Molecular FormulaC8H10BrClN2
Molecular Weight249.54 g/mol
Exact Mass247.97
IUPAC Name5-bromo-4-(3-chlorobutan-2-yl)pyrimidine
SMILESCC(Cl)C(C)c1ncncc1Br
InChIInChI=1S/C8H10BrClN2/c1-5(6(2)10)8-7(9)3-11-4-12-8/h3-6H,1-2H3
InChIKeyZTQPHFXNQLGNQC-UHFFFAOYSA-N
XLogP2.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.54
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3-chlorobutan-2-yl)pyrimidine?
The IUPAC name of 5-bromo-4-(3-chlorobutan-2-yl)pyrimidine (CID 66318685) is 5-bromo-4-(3-chlorobutan-2-yl)pyrimidine.
What is the SMILES notation for 5-bromo-4-(3-chlorobutan-2-yl)pyrimidine?
The canonical SMILES for 5-bromo-4-(3-chlorobutan-2-yl)pyrimidine is CC(Cl)C(C)c1ncncc1Br.
What is the InChIKey of 5-bromo-4-(3-chlorobutan-2-yl)pyrimidine?
The InChIKey is ZTQPHFXNQLGNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrClN2/c1-5(6(2)10)8-7(9)3-11-4-12-8/h3-6H,1-2H3.
What are the key properties of 5-bromo-4-(3-chlorobutan-2-yl)pyrimidine?
5-bromo-4-(3-chlorobutan-2-yl)pyrimidine has a molecular weight of 249.54 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3-chlorobutan-2-yl)pyrimidine is sourced from PubChem (CID 66318685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).