4-(2-pyrimidin-5-ylethynyl)benzaldehyde

C13H8N2O — CID 16731744

IUPAC4-(2-pyrimidin-5-ylethynyl)benzaldehyde
SMILESO=Cc1ccc(C#Cc2cncnc2)cc1
InChIInChI=1S/C13H8N2O/c16-9-12-4-1-11(2-5-12)3-6-13-7-14-10-15-8-13/h1-2,4-5,7-10H
InChIKeyCRJWJEBGNGSAHW-UHFFFAOYSA-N
MW208.22 g/mol
LogP1.69
Rot. Bonds1

About 4-(2-pyrimidin-5-ylethynyl)benzaldehyde

4-(2-pyrimidin-5-ylethynyl)benzaldehyde (PubChem CID 16731744) has the molecular formula C13H8N2O and a molecular weight of 208.22 g/mol. Its IUPAC name is 4-(2-pyrimidin-5-ylethynyl)benzaldehyde.

Molecular Properties

Compound Name4-(2-pyrimidin-5-ylethynyl)benzaldehyde
PubChem CID16731744
Molecular FormulaC13H8N2O
Molecular Weight208.22 g/mol
Exact Mass208.06
IUPAC Name4-(2-pyrimidin-5-ylethynyl)benzaldehyde
SMILESO=Cc1ccc(C#Cc2cncnc2)cc1
InChIInChI=1S/C13H8N2O/c16-9-12-4-1-11(2-5-12)3-6-13-7-14-10-15-8-13/h1-2,4-5,7-10H
InChIKeyCRJWJEBGNGSAHW-UHFFFAOYSA-N
XLogP1.69
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-pyrimidin-5-ylethynyl)benzaldehyde?
The IUPAC name of 4-(2-pyrimidin-5-ylethynyl)benzaldehyde (CID 16731744) is 4-(2-pyrimidin-5-ylethynyl)benzaldehyde.
What is the SMILES notation for 4-(2-pyrimidin-5-ylethynyl)benzaldehyde?
The canonical SMILES for 4-(2-pyrimidin-5-ylethynyl)benzaldehyde is O=Cc1ccc(C#Cc2cncnc2)cc1.
What is the InChIKey of 4-(2-pyrimidin-5-ylethynyl)benzaldehyde?
The InChIKey is CRJWJEBGNGSAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O/c16-9-12-4-1-11(2-5-12)3-6-13-7-14-10-15-8-13/h1-2,4-5,7-10H.
What are the key properties of 4-(2-pyrimidin-5-ylethynyl)benzaldehyde?
4-(2-pyrimidin-5-ylethynyl)benzaldehyde has a molecular weight of 208.22 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyrimidin-5-ylethynyl)benzaldehyde is sourced from PubChem (CID 16731744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).