3-methyl-7-(2-phenylethynyl)quinazolin-4-one

C17H12N2O — CID 58574174

IUPAC3-methyl-7-(2-phenylethynyl)quinazolin-4-one
SMILESCn1cnc2cc(C#Cc3ccccc3)ccc2c1=O
InChIInChI=1S/C17H12N2O/c1-19-12-18-16-11-14(9-10-15(16)17(19)20)8-7-13-5-3-2-4-6-13/h2-6,9-12H,1H3
InChIKeyWYIYJKUYYHKMCE-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.33
Rot. Bonds

About 3-methyl-7-(2-phenylethynyl)quinazolin-4-one

3-methyl-7-(2-phenylethynyl)quinazolin-4-one (PubChem CID 58574174) has the molecular formula C17H12N2O and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-methyl-7-(2-phenylethynyl)quinazolin-4-one.

Molecular Properties

Compound Name3-methyl-7-(2-phenylethynyl)quinazolin-4-one
PubChem CID58574174
Molecular FormulaC17H12N2O
Molecular Weight260.30 g/mol
Exact Mass260.09
IUPAC Name3-methyl-7-(2-phenylethynyl)quinazolin-4-one
SMILESCn1cnc2cc(C#Cc3ccccc3)ccc2c1=O
InChIInChI=1S/C17H12N2O/c1-19-12-18-16-11-14(9-10-15(16)17(19)20)8-7-13-5-3-2-4-6-13/h2-6,9-12H,1H3
InChIKeyWYIYJKUYYHKMCE-UHFFFAOYSA-N
XLogP2.33
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-methyl-7-(2-phenylethynyl)quinazolin-4-one?
The IUPAC name of 3-methyl-7-(2-phenylethynyl)quinazolin-4-one (CID 58574174) is 3-methyl-7-(2-phenylethynyl)quinazolin-4-one.
What is the SMILES notation for 3-methyl-7-(2-phenylethynyl)quinazolin-4-one?
The canonical SMILES for 3-methyl-7-(2-phenylethynyl)quinazolin-4-one is Cn1cnc2cc(C#Cc3ccccc3)ccc2c1=O.
What is the InChIKey of 3-methyl-7-(2-phenylethynyl)quinazolin-4-one?
The InChIKey is WYIYJKUYYHKMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O/c1-19-12-18-16-11-14(9-10-15(16)17(19)20)8-7-13-5-3-2-4-6-13/h2-6,9-12H,1H3.
What are the key properties of 3-methyl-7-(2-phenylethynyl)quinazolin-4-one?
3-methyl-7-(2-phenylethynyl)quinazolin-4-one has a molecular weight of 260.30 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(2-phenylethynyl)quinazolin-4-one is sourced from PubChem (CID 58574174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).