2-(2-pyrimidin-2-ylethynyl)-1,3-oxazole

C9H5N3O — CID 90278018

IUPAC2-(2-pyrimidin-2-ylethynyl)-1,3-oxazole
SMILESC(#Cc1ncco1)c1ncccn1
InChIInChI=1S/C9H5N3O/c1-4-10-8(11-5-1)2-3-9-12-6-7-13-9/h1,4-7H
InChIKeyCVEJLFFXMIKLCJ-UHFFFAOYSA-N
MW171.16 g/mol
LogP0.86
Rot. Bonds

About 2-(2-pyrimidin-2-ylethynyl)-1,3-oxazole

2-(2-pyrimidin-2-ylethynyl)-1,3-oxazole (PubChem CID 90278018) has the molecular formula C9H5N3O and a molecular weight of 171.16 g/mol. Its IUPAC name is 2-(2-pyrimidin-2-ylethynyl)-1,3-oxazole.

Molecular Properties

Compound Name2-(2-pyrimidin-2-ylethynyl)-1,3-oxazole
PubChem CID90278018
Molecular FormulaC9H5N3O
Molecular Weight171.16 g/mol
Exact Mass171.04
IUPAC Name2-(2-pyrimidin-2-ylethynyl)-1,3-oxazole
SMILESC(#Cc1ncco1)c1ncccn1
InChIInChI=1S/C9H5N3O/c1-4-10-8(11-5-1)2-3-9-12-6-7-13-9/h1,4-7H
InChIKeyCVEJLFFXMIKLCJ-UHFFFAOYSA-N
XLogP0.86
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrimidin-2-ylethynyl)-1,3-oxazole?
The IUPAC name of 2-(2-pyrimidin-2-ylethynyl)-1,3-oxazole (CID 90278018) is 2-(2-pyrimidin-2-ylethynyl)-1,3-oxazole.
What is the SMILES notation for 2-(2-pyrimidin-2-ylethynyl)-1,3-oxazole?
The canonical SMILES for 2-(2-pyrimidin-2-ylethynyl)-1,3-oxazole is C(#Cc1ncco1)c1ncccn1.
What is the InChIKey of 2-(2-pyrimidin-2-ylethynyl)-1,3-oxazole?
The InChIKey is CVEJLFFXMIKLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O/c1-4-10-8(11-5-1)2-3-9-12-6-7-13-9/h1,4-7H.
What are the key properties of 2-(2-pyrimidin-2-ylethynyl)-1,3-oxazole?
2-(2-pyrimidin-2-ylethynyl)-1,3-oxazole has a molecular weight of 171.16 g/mol, XLogP of 0.86, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrimidin-2-ylethynyl)-1,3-oxazole is sourced from PubChem (CID 90278018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).