5-bromo-4-tert-butyl-6-fluoro-2-methylpyrimidine

C9H12BrFN2 — CID 147446332

IUPAC5-bromo-4-tert-butyl-6-fluoro-2-methylpyrimidine
SMILESCc1nc(F)c(Br)c(C(C)(C)C)n1
InChIInChI=1S/C9H12BrFN2/c1-5-12-7(9(2,3)4)6(10)8(11)13-5/h1-4H3
InChIKeyDXEQKAQRBUEXSB-UHFFFAOYSA-N
MW247.11 g/mol
LogP2.98
Rot. Bonds

About 5-bromo-4-tert-butyl-6-fluoro-2-methylpyrimidine

5-bromo-4-tert-butyl-6-fluoro-2-methylpyrimidine (PubChem CID 147446332) has the molecular formula C9H12BrFN2 and a molecular weight of 247.11 g/mol. Its IUPAC name is 5-bromo-4-tert-butyl-6-fluoro-2-methylpyrimidine.

Molecular Properties

Compound Name5-bromo-4-tert-butyl-6-fluoro-2-methylpyrimidine
PubChem CID147446332
Molecular FormulaC9H12BrFN2
Molecular Weight247.11 g/mol
Exact Mass246.02
IUPAC Name5-bromo-4-tert-butyl-6-fluoro-2-methylpyrimidine
SMILESCc1nc(F)c(Br)c(C(C)(C)C)n1
InChIInChI=1S/C9H12BrFN2/c1-5-12-7(9(2,3)4)6(10)8(11)13-5/h1-4H3
InChIKeyDXEQKAQRBUEXSB-UHFFFAOYSA-N
XLogP2.98
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.11
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-bromo-4-tert-butyl-6-fluoro-2-methylpyrimidine 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-4-tert-butyl-6-fluoro-2-methylpyrimidine?
The IUPAC name of 5-bromo-4-tert-butyl-6-fluoro-2-methylpyrimidine (CID 147446332) is 5-bromo-4-tert-butyl-6-fluoro-2-methylpyrimidine.
What is the SMILES notation for 5-bromo-4-tert-butyl-6-fluoro-2-methylpyrimidine?
The canonical SMILES for 5-bromo-4-tert-butyl-6-fluoro-2-methylpyrimidine is Cc1nc(F)c(Br)c(C(C)(C)C)n1.
What is the InChIKey of 5-bromo-4-tert-butyl-6-fluoro-2-methylpyrimidine?
The InChIKey is DXEQKAQRBUEXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrFN2/c1-5-12-7(9(2,3)4)6(10)8(11)13-5/h1-4H3.
What are the key properties of 5-bromo-4-tert-butyl-6-fluoro-2-methylpyrimidine?
5-bromo-4-tert-butyl-6-fluoro-2-methylpyrimidine has a molecular weight of 247.11 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-tert-butyl-6-fluoro-2-methylpyrimidine is sourced from PubChem (CID 147446332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).