5-bromopyrimidine-4-carbaldehyde

C5H3BrN2O — CID 45480374

IUPAC5-bromopyrimidine-4-carbaldehyde
SMILESO=Cc1ncncc1Br
InChIInChI=1S/C5H3BrN2O/c6-4-1-7-3-8-5(4)2-9/h1-3H
InChIKeyKVIYGKRGFGJVFL-UHFFFAOYSA-N
MW187.00 g/mol
LogP1.05
Rot. Bonds1

About 5-bromopyrimidine-4-carbaldehyde

5-bromopyrimidine-4-carbaldehyde (PubChem CID 45480374) has the molecular formula C5H3BrN2O and a molecular weight of 187.00 g/mol. Its IUPAC name is 5-bromopyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name5-bromopyrimidine-4-carbaldehyde
PubChem CID45480374
Molecular FormulaC5H3BrN2O
Molecular Weight187.00 g/mol
Exact Mass185.94
IUPAC Name5-bromopyrimidine-4-carbaldehyde
SMILESO=Cc1ncncc1Br
InChIInChI=1S/C5H3BrN2O/c6-4-1-7-3-8-5(4)2-9/h1-3H
InChIKeyKVIYGKRGFGJVFL-UHFFFAOYSA-N
XLogP1.05
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.00
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 5-bromopyrimidine-4-carbaldehyde 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-bromopyrimidine-4-carbaldehyde?
The IUPAC name of 5-bromopyrimidine-4-carbaldehyde (CID 45480374) is 5-bromopyrimidine-4-carbaldehyde.
What is the SMILES notation for 5-bromopyrimidine-4-carbaldehyde?
The canonical SMILES for 5-bromopyrimidine-4-carbaldehyde is O=Cc1ncncc1Br.
What is the InChIKey of 5-bromopyrimidine-4-carbaldehyde?
The InChIKey is KVIYGKRGFGJVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrN2O/c6-4-1-7-3-8-5(4)2-9/h1-3H.
What are the key properties of 5-bromopyrimidine-4-carbaldehyde?
5-bromopyrimidine-4-carbaldehyde has a molecular weight of 187.00 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyrimidine-4-carbaldehyde is sourced from PubChem (CID 45480374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).