2-(5-fluoropyrimidin-4-yl)acetaldehyde

C6H5FN2O — CID 87259229

IUPAC2-(5-fluoropyrimidin-4-yl)acetaldehyde
SMILESO=CCc1ncncc1F
InChIInChI=1S/C6H5FN2O/c7-5-3-8-4-9-6(5)1-2-10/h2-4H,1H2
InChIKeyMCTRYLHICOOLND-UHFFFAOYSA-N
MW140.12 g/mol
LogP0.36
Rot. Bonds2

About 2-(5-fluoropyrimidin-4-yl)acetaldehyde

2-(5-fluoropyrimidin-4-yl)acetaldehyde (PubChem CID 87259229) has the molecular formula C6H5FN2O and a molecular weight of 140.12 g/mol. Its IUPAC name is 2-(5-fluoropyrimidin-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-(5-fluoropyrimidin-4-yl)acetaldehyde
PubChem CID87259229
Molecular FormulaC6H5FN2O
Molecular Weight140.12 g/mol
Exact Mass140.04
IUPAC Name2-(5-fluoropyrimidin-4-yl)acetaldehyde
SMILESO=CCc1ncncc1F
InChIInChI=1S/C6H5FN2O/c7-5-3-8-4-9-6(5)1-2-10/h2-4H,1H2
InChIKeyMCTRYLHICOOLND-UHFFFAOYSA-N
XLogP0.36
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.12
LogP ≤ 50.36
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-(5-fluoropyrimidin-4-yl)acetaldehyde?
The IUPAC name of 2-(5-fluoropyrimidin-4-yl)acetaldehyde (CID 87259229) is 2-(5-fluoropyrimidin-4-yl)acetaldehyde.
What is the SMILES notation for 2-(5-fluoropyrimidin-4-yl)acetaldehyde?
The canonical SMILES for 2-(5-fluoropyrimidin-4-yl)acetaldehyde is O=CCc1ncncc1F.
What is the InChIKey of 2-(5-fluoropyrimidin-4-yl)acetaldehyde?
The InChIKey is MCTRYLHICOOLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FN2O/c7-5-3-8-4-9-6(5)1-2-10/h2-4H,1H2.
What are the key properties of 2-(5-fluoropyrimidin-4-yl)acetaldehyde?
2-(5-fluoropyrimidin-4-yl)acetaldehyde has a molecular weight of 140.12 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoropyrimidin-4-yl)acetaldehyde is sourced from PubChem (CID 87259229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).