4-(2-bromo-3,3-dimethylbutyl)-2-methylpyrimidine

C11H17BrN2 — CID 63203324

IUPAC4-(2-bromo-3,3-dimethylbutyl)-2-methylpyrimidine
SMILESCc1nccc(CC(Br)C(C)(C)C)n1
InChIInChI=1S/C11H17BrN2/c1-8-13-6-5-9(14-8)7-10(12)11(2,3)4/h5-6,10H,7H2,1-4H3
InChIKeyFEZJFWCRWPCFFN-UHFFFAOYSA-N
MW257.17 g/mol
LogP3.14
Rot. Bonds2

About 4-(2-bromo-3,3-dimethylbutyl)-2-methylpyrimidine

4-(2-bromo-3,3-dimethylbutyl)-2-methylpyrimidine (PubChem CID 63203324) has the molecular formula C11H17BrN2 and a molecular weight of 257.17 g/mol. Its IUPAC name is 4-(2-bromo-3,3-dimethylbutyl)-2-methylpyrimidine.

Molecular Properties

Compound Name4-(2-bromo-3,3-dimethylbutyl)-2-methylpyrimidine
PubChem CID63203324
Molecular FormulaC11H17BrN2
Molecular Weight257.17 g/mol
Exact Mass256.06
IUPAC Name4-(2-bromo-3,3-dimethylbutyl)-2-methylpyrimidine
SMILESCc1nccc(CC(Br)C(C)(C)C)n1
InChIInChI=1S/C11H17BrN2/c1-8-13-6-5-9(14-8)7-10(12)11(2,3)4/h5-6,10H,7H2,1-4H3
InChIKeyFEZJFWCRWPCFFN-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 4-(2-bromo-3,3-dimethylbutyl)-2-methylpyrimidine?
The IUPAC name of 4-(2-bromo-3,3-dimethylbutyl)-2-methylpyrimidine (CID 63203324) is 4-(2-bromo-3,3-dimethylbutyl)-2-methylpyrimidine.
What is the SMILES notation for 4-(2-bromo-3,3-dimethylbutyl)-2-methylpyrimidine?
The canonical SMILES for 4-(2-bromo-3,3-dimethylbutyl)-2-methylpyrimidine is Cc1nccc(CC(Br)C(C)(C)C)n1.
What is the InChIKey of 4-(2-bromo-3,3-dimethylbutyl)-2-methylpyrimidine?
The InChIKey is FEZJFWCRWPCFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2/c1-8-13-6-5-9(14-8)7-10(12)11(2,3)4/h5-6,10H,7H2,1-4H3.
What are the key properties of 4-(2-bromo-3,3-dimethylbutyl)-2-methylpyrimidine?
4-(2-bromo-3,3-dimethylbutyl)-2-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 4-(2-bromo-3,3-dimethylbutyl)-2-methylpyrimidine is sourced from PubChem (CID 63203324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).