3-ethyl-7-(2-pyridin-4-ylethynyl)quinazolin-4-one

C17H13N3O — CID 123705429

IUPAC3-ethyl-7-(2-pyridin-4-ylethynyl)quinazolin-4-one
SMILESCCn1cnc2cc(C#Cc3ccncc3)ccc2c1=O
InChIInChI=1S/C17H13N3O/c1-2-20-12-19-16-11-14(5-6-15(16)17(20)21)4-3-13-7-9-18-10-8-13/h5-12H,2H2,1H3
InChIKeyRAYVLAGRTZLGBD-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.21
Rot. Bonds1

About 3-ethyl-7-(2-pyridin-4-ylethynyl)quinazolin-4-one

3-ethyl-7-(2-pyridin-4-ylethynyl)quinazolin-4-one (PubChem CID 123705429) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-ethyl-7-(2-pyridin-4-ylethynyl)quinazolin-4-one.

Molecular Properties

Compound Name3-ethyl-7-(2-pyridin-4-ylethynyl)quinazolin-4-one
PubChem CID123705429
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name3-ethyl-7-(2-pyridin-4-ylethynyl)quinazolin-4-one
SMILESCCn1cnc2cc(C#Cc3ccncc3)ccc2c1=O
InChIInChI=1S/C17H13N3O/c1-2-20-12-19-16-11-14(5-6-15(16)17(20)21)4-3-13-7-9-18-10-8-13/h5-12H,2H2,1H3
InChIKeyRAYVLAGRTZLGBD-UHFFFAOYSA-N
XLogP2.21
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.21
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 3-ethyl-7-(2-pyridin-4-ylethynyl)quinazolin-4-one?
The IUPAC name of 3-ethyl-7-(2-pyridin-4-ylethynyl)quinazolin-4-one (CID 123705429) is 3-ethyl-7-(2-pyridin-4-ylethynyl)quinazolin-4-one.
What is the SMILES notation for 3-ethyl-7-(2-pyridin-4-ylethynyl)quinazolin-4-one?
The canonical SMILES for 3-ethyl-7-(2-pyridin-4-ylethynyl)quinazolin-4-one is CCn1cnc2cc(C#Cc3ccncc3)ccc2c1=O.
What is the InChIKey of 3-ethyl-7-(2-pyridin-4-ylethynyl)quinazolin-4-one?
The InChIKey is RAYVLAGRTZLGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O/c1-2-20-12-19-16-11-14(5-6-15(16)17(20)21)4-3-13-7-9-18-10-8-13/h5-12H,2H2,1H3.
What are the key properties of 3-ethyl-7-(2-pyridin-4-ylethynyl)quinazolin-4-one?
3-ethyl-7-(2-pyridin-4-ylethynyl)quinazolin-4-one has a molecular weight of 275.31 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-(2-pyridin-4-ylethynyl)quinazolin-4-one is sourced from PubChem (CID 123705429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).