5-bromo-4-(2-chloropropyl)pyrimidine

C7H8BrClN2 — CID 66320721

IUPAC5-bromo-4-(2-chloropropyl)pyrimidine
SMILESCC(Cl)Cc1ncncc1Br
InChIInChI=1S/C7H8BrClN2/c1-5(9)2-7-6(8)3-10-4-11-7/h3-5H,2H2,1H3
InChIKeyXBAYHPOEUXQEET-UHFFFAOYSA-N
MW235.51 g/mol
LogP2.41
Rot. Bonds2

About 5-bromo-4-(2-chloropropyl)pyrimidine

5-bromo-4-(2-chloropropyl)pyrimidine (PubChem CID 66320721) has the molecular formula C7H8BrClN2 and a molecular weight of 235.51 g/mol. Its IUPAC name is 5-bromo-4-(2-chloropropyl)pyrimidine.

Molecular Properties

Compound Name5-bromo-4-(2-chloropropyl)pyrimidine
PubChem CID66320721
Molecular FormulaC7H8BrClN2
Molecular Weight235.51 g/mol
Exact Mass233.96
IUPAC Name5-bromo-4-(2-chloropropyl)pyrimidine
SMILESCC(Cl)Cc1ncncc1Br
InChIInChI=1S/C7H8BrClN2/c1-5(9)2-7-6(8)3-10-4-11-7/h3-5H,2H2,1H3
InChIKeyXBAYHPOEUXQEET-UHFFFAOYSA-N
XLogP2.41
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.51
LogP ≤ 52.41
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-(2-chloropropyl)pyrimidine?
The IUPAC name of 5-bromo-4-(2-chloropropyl)pyrimidine (CID 66320721) is 5-bromo-4-(2-chloropropyl)pyrimidine.
What is the SMILES notation for 5-bromo-4-(2-chloropropyl)pyrimidine?
The canonical SMILES for 5-bromo-4-(2-chloropropyl)pyrimidine is CC(Cl)Cc1ncncc1Br.
What is the InChIKey of 5-bromo-4-(2-chloropropyl)pyrimidine?
The InChIKey is XBAYHPOEUXQEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrClN2/c1-5(9)2-7-6(8)3-10-4-11-7/h3-5H,2H2,1H3.
What are the key properties of 5-bromo-4-(2-chloropropyl)pyrimidine?
5-bromo-4-(2-chloropropyl)pyrimidine has a molecular weight of 235.51 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-chloropropyl)pyrimidine is sourced from PubChem (CID 66320721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).