2-(2-bromopyrimidin-4-yl)acetaldehyde

C6H5BrN2O — CID 87709722

IUPAC2-(2-bromopyrimidin-4-yl)acetaldehyde
SMILESO=CCc1ccnc(Br)n1
InChIInChI=1S/C6H5BrN2O/c7-6-8-3-1-5(9-6)2-4-10/h1,3-4H,2H2
InChIKeySXSKAYQZZSMWCV-UHFFFAOYSA-N
MW201.02 g/mol
LogP0.98
Rot. Bonds2

About 2-(2-bromopyrimidin-4-yl)acetaldehyde

2-(2-bromopyrimidin-4-yl)acetaldehyde (PubChem CID 87709722) has the molecular formula C6H5BrN2O and a molecular weight of 201.02 g/mol. Its IUPAC name is 2-(2-bromopyrimidin-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2-bromopyrimidin-4-yl)acetaldehyde
PubChem CID87709722
Molecular FormulaC6H5BrN2O
Molecular Weight201.02 g/mol
Exact Mass199.96
IUPAC Name2-(2-bromopyrimidin-4-yl)acetaldehyde
SMILESO=CCc1ccnc(Br)n1
InChIInChI=1S/C6H5BrN2O/c7-6-8-3-1-5(9-6)2-4-10/h1,3-4H,2H2
InChIKeySXSKAYQZZSMWCV-UHFFFAOYSA-N
XLogP0.98
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.02
LogP ≤ 50.98
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 2-(2-bromopyrimidin-4-yl)acetaldehyde?
The IUPAC name of 2-(2-bromopyrimidin-4-yl)acetaldehyde (CID 87709722) is 2-(2-bromopyrimidin-4-yl)acetaldehyde.
What is the SMILES notation for 2-(2-bromopyrimidin-4-yl)acetaldehyde?
The canonical SMILES for 2-(2-bromopyrimidin-4-yl)acetaldehyde is O=CCc1ccnc(Br)n1.
What is the InChIKey of 2-(2-bromopyrimidin-4-yl)acetaldehyde?
The InChIKey is SXSKAYQZZSMWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2O/c7-6-8-3-1-5(9-6)2-4-10/h1,3-4H,2H2.
What are the key properties of 2-(2-bromopyrimidin-4-yl)acetaldehyde?
2-(2-bromopyrimidin-4-yl)acetaldehyde has a molecular weight of 201.02 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromopyrimidin-4-yl)acetaldehyde is sourced from PubChem (CID 87709722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).