5-bromo-3-tert-butyl-2-methylpyrazine

C9H13BrN2 — CID 118016282

IUPAC5-bromo-3-tert-butyl-2-methylpyrazine
SMILESCc1ncc(Br)nc1C(C)(C)C
InChIInChI=1S/C9H13BrN2/c1-6-8(9(2,3)4)12-7(10)5-11-6/h5H,1-4H3
InChIKeyUKHKCZARFZRWDH-UHFFFAOYSA-N
MW229.12 g/mol
LogP2.85
Rot. Bonds

About 5-bromo-3-tert-butyl-2-methylpyrazine

5-bromo-3-tert-butyl-2-methylpyrazine (PubChem CID 118016282) has the molecular formula C9H13BrN2 and a molecular weight of 229.12 g/mol. Its IUPAC name is 5-bromo-3-tert-butyl-2-methylpyrazine.

Molecular Properties

Compound Name5-bromo-3-tert-butyl-2-methylpyrazine
PubChem CID118016282
Molecular FormulaC9H13BrN2
Molecular Weight229.12 g/mol
Exact Mass228.03
IUPAC Name5-bromo-3-tert-butyl-2-methylpyrazine
SMILESCc1ncc(Br)nc1C(C)(C)C
InChIInChI=1S/C9H13BrN2/c1-6-8(9(2,3)4)12-7(10)5-11-6/h5H,1-4H3
InChIKeyUKHKCZARFZRWDH-UHFFFAOYSA-N
XLogP2.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-bromo-3-tert-butyl-2-methylpyrazine 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-3-tert-butyl-2-methylpyrazine?
The IUPAC name of 5-bromo-3-tert-butyl-2-methylpyrazine (CID 118016282) is 5-bromo-3-tert-butyl-2-methylpyrazine.
What is the SMILES notation for 5-bromo-3-tert-butyl-2-methylpyrazine?
The canonical SMILES for 5-bromo-3-tert-butyl-2-methylpyrazine is Cc1ncc(Br)nc1C(C)(C)C.
What is the InChIKey of 5-bromo-3-tert-butyl-2-methylpyrazine?
The InChIKey is UKHKCZARFZRWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2/c1-6-8(9(2,3)4)12-7(10)5-11-6/h5H,1-4H3.
What are the key properties of 5-bromo-3-tert-butyl-2-methylpyrazine?
5-bromo-3-tert-butyl-2-methylpyrazine has a molecular weight of 229.12 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-tert-butyl-2-methylpyrazine is sourced from PubChem (CID 118016282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).