4-[(5-bromopyrimidin-2-yl)methyl]benzaldehyde

C12H9BrN2O — CID 58542273

IUPAC4-[(5-bromopyrimidin-2-yl)methyl]benzaldehyde
SMILESO=Cc1ccc(Cc2ncc(Br)cn2)cc1
InChIInChI=1S/C12H9BrN2O/c13-11-6-14-12(15-7-11)5-9-1-3-10(8-16)4-2-9/h1-4,6-8H,5H2
InChIKeyQHQGUXXYVFQBAF-UHFFFAOYSA-N
MW277.12 g/mol
LogP2.64
Rot. Bonds3

About 4-[(5-bromopyrimidin-2-yl)methyl]benzaldehyde

4-[(5-bromopyrimidin-2-yl)methyl]benzaldehyde (PubChem CID 58542273) has the molecular formula C12H9BrN2O and a molecular weight of 277.12 g/mol. Its IUPAC name is 4-[(5-bromopyrimidin-2-yl)methyl]benzaldehyde.

Molecular Properties

Compound Name4-[(5-bromopyrimidin-2-yl)methyl]benzaldehyde
PubChem CID58542273
Molecular FormulaC12H9BrN2O
Molecular Weight277.12 g/mol
Exact Mass275.99
IUPAC Name4-[(5-bromopyrimidin-2-yl)methyl]benzaldehyde
SMILESO=Cc1ccc(Cc2ncc(Br)cn2)cc1
InChIInChI=1S/C12H9BrN2O/c13-11-6-14-12(15-7-11)5-9-1-3-10(8-16)4-2-9/h1-4,6-8H,5H2
InChIKeyQHQGUXXYVFQBAF-UHFFFAOYSA-N
XLogP2.64
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromopyrimidin-2-yl)methyl]benzaldehyde?
The IUPAC name of 4-[(5-bromopyrimidin-2-yl)methyl]benzaldehyde (CID 58542273) is 4-[(5-bromopyrimidin-2-yl)methyl]benzaldehyde.
What is the SMILES notation for 4-[(5-bromopyrimidin-2-yl)methyl]benzaldehyde?
The canonical SMILES for 4-[(5-bromopyrimidin-2-yl)methyl]benzaldehyde is O=Cc1ccc(Cc2ncc(Br)cn2)cc1.
What is the InChIKey of 4-[(5-bromopyrimidin-2-yl)methyl]benzaldehyde?
The InChIKey is QHQGUXXYVFQBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O/c13-11-6-14-12(15-7-11)5-9-1-3-10(8-16)4-2-9/h1-4,6-8H,5H2.
What are the key properties of 4-[(5-bromopyrimidin-2-yl)methyl]benzaldehyde?
4-[(5-bromopyrimidin-2-yl)methyl]benzaldehyde has a molecular weight of 277.12 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromopyrimidin-2-yl)methyl]benzaldehyde is sourced from PubChem (CID 58542273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).