2-(2-bromo-3,3-dimethylbutyl)-5-methylpyrimidine

C11H17BrN2 — CID 63206466

IUPAC2-(2-bromo-3,3-dimethylbutyl)-5-methylpyrimidine
SMILESCc1cnc(CC(Br)C(C)(C)C)nc1
InChIInChI=1S/C11H17BrN2/c1-8-6-13-10(14-7-8)5-9(12)11(2,3)4/h6-7,9H,5H2,1-4H3
InChIKeyFKZSWDBFTYPERP-UHFFFAOYSA-N
MW257.17 g/mol
LogP3.14
Rot. Bonds2

About 2-(2-bromo-3,3-dimethylbutyl)-5-methylpyrimidine

2-(2-bromo-3,3-dimethylbutyl)-5-methylpyrimidine (PubChem CID 63206466) has the molecular formula C11H17BrN2 and a molecular weight of 257.17 g/mol. Its IUPAC name is 2-(2-bromo-3,3-dimethylbutyl)-5-methylpyrimidine.

Molecular Properties

Compound Name2-(2-bromo-3,3-dimethylbutyl)-5-methylpyrimidine
PubChem CID63206466
Molecular FormulaC11H17BrN2
Molecular Weight257.17 g/mol
Exact Mass256.06
IUPAC Name2-(2-bromo-3,3-dimethylbutyl)-5-methylpyrimidine
SMILESCc1cnc(CC(Br)C(C)(C)C)nc1
InChIInChI=1S/C11H17BrN2/c1-8-6-13-10(14-7-8)5-9(12)11(2,3)4/h6-7,9H,5H2,1-4H3
InChIKeyFKZSWDBFTYPERP-UHFFFAOYSA-N
XLogP3.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 53.14
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 2-(2-bromo-3,3-dimethylbutyl)-5-methylpyrimidine?
The IUPAC name of 2-(2-bromo-3,3-dimethylbutyl)-5-methylpyrimidine (CID 63206466) is 2-(2-bromo-3,3-dimethylbutyl)-5-methylpyrimidine.
What is the SMILES notation for 2-(2-bromo-3,3-dimethylbutyl)-5-methylpyrimidine?
The canonical SMILES for 2-(2-bromo-3,3-dimethylbutyl)-5-methylpyrimidine is Cc1cnc(CC(Br)C(C)(C)C)nc1.
What is the InChIKey of 2-(2-bromo-3,3-dimethylbutyl)-5-methylpyrimidine?
The InChIKey is FKZSWDBFTYPERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2/c1-8-6-13-10(14-7-8)5-9(12)11(2,3)4/h6-7,9H,5H2,1-4H3.
What are the key properties of 2-(2-bromo-3,3-dimethylbutyl)-5-methylpyrimidine?
2-(2-bromo-3,3-dimethylbutyl)-5-methylpyrimidine has a molecular weight of 257.17 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3,3-dimethylbutyl)-5-methylpyrimidine is sourced from PubChem (CID 63206466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).