2-bromo-4-pyrrol-1-ylpyrimidine

C8H6BrN3 — CID 66520361

IUPAC2-bromo-4-pyrrol-1-ylpyrimidine
SMILESBrc1nccc(-n2cccc2)n1
InChIInChI=1S/C8H6BrN3/c9-8-10-4-3-7(11-8)12-5-1-2-6-12/h1-6H
InChIKeyPDBSZBNJPILCHI-UHFFFAOYSA-N
MW224.06 g/mol
LogP2.03
Rot. Bonds1

About 2-bromo-4-pyrrol-1-ylpyrimidine

2-bromo-4-pyrrol-1-ylpyrimidine (PubChem CID 66520361) has the molecular formula C8H6BrN3 and a molecular weight of 224.06 g/mol. Its IUPAC name is 2-bromo-4-pyrrol-1-ylpyrimidine.

Molecular Properties

Compound Name2-bromo-4-pyrrol-1-ylpyrimidine
PubChem CID66520361
Molecular FormulaC8H6BrN3
Molecular Weight224.06 g/mol
Exact Mass222.97
IUPAC Name2-bromo-4-pyrrol-1-ylpyrimidine
SMILESBrc1nccc(-n2cccc2)n1
InChIInChI=1S/C8H6BrN3/c9-8-10-4-3-7(11-8)12-5-1-2-6-12/h1-6H
InChIKeyPDBSZBNJPILCHI-UHFFFAOYSA-N
XLogP2.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.06
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-bromo-4-pyrrol-1-ylpyrimidine 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 2-bromo-4-pyrrol-1-ylpyrimidine?
The IUPAC name of 2-bromo-4-pyrrol-1-ylpyrimidine (CID 66520361) is 2-bromo-4-pyrrol-1-ylpyrimidine.
What is the SMILES notation for 2-bromo-4-pyrrol-1-ylpyrimidine?
The canonical SMILES for 2-bromo-4-pyrrol-1-ylpyrimidine is Brc1nccc(-n2cccc2)n1.
What is the InChIKey of 2-bromo-4-pyrrol-1-ylpyrimidine?
The InChIKey is PDBSZBNJPILCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3/c9-8-10-4-3-7(11-8)12-5-1-2-6-12/h1-6H.
What are the key properties of 2-bromo-4-pyrrol-1-ylpyrimidine?
2-bromo-4-pyrrol-1-ylpyrimidine has a molecular weight of 224.06 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-pyrrol-1-ylpyrimidine is sourced from PubChem (CID 66520361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).