2-ethynyl-N-(4-pyridin-2-yloxyphenyl)quinazolin-4-amine

C21H14N4O — CID 22484167

IUPAC2-ethynyl-N-(4-pyridin-2-yloxyphenyl)quinazolin-4-amine
SMILESC#Cc1nc(Nc2ccc(Oc3ccccn3)cc2)c2ccccc2n1
InChIInChI=1S/C21H14N4O/c1-2-19-24-18-8-4-3-7-17(18)21(25-19)23-15-10-12-16(13-11-15)26-20-9-5-6-14-22-20/h1,3-14H,(H,23,24,25)
InChIKeyUUBPLSKZSPRPLD-UHFFFAOYSA-N
MW338.37 g/mol
LogP4.54
Rot. Bonds4

About 2-ethynyl-N-(4-pyridin-2-yloxyphenyl)quinazolin-4-amine

2-ethynyl-N-(4-pyridin-2-yloxyphenyl)quinazolin-4-amine (PubChem CID 22484167) has the molecular formula C21H14N4O and a molecular weight of 338.37 g/mol. Its IUPAC name is 2-ethynyl-N-(4-pyridin-2-yloxyphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-ethynyl-N-(4-pyridin-2-yloxyphenyl)quinazolin-4-amine
PubChem CID22484167
Molecular FormulaC21H14N4O
Molecular Weight338.37 g/mol
Exact Mass338.12
IUPAC Name2-ethynyl-N-(4-pyridin-2-yloxyphenyl)quinazolin-4-amine
SMILESC#Cc1nc(Nc2ccc(Oc3ccccn3)cc2)c2ccccc2n1
InChIInChI=1S/C21H14N4O/c1-2-19-24-18-8-4-3-7-17(18)21(25-19)23-15-10-12-16(13-11-15)26-20-9-5-6-14-22-20/h1,3-14H,(H,23,24,25)
InChIKeyUUBPLSKZSPRPLD-UHFFFAOYSA-N
XLogP4.54
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethynyl-N-(4-pyridin-2-yloxyphenyl)quinazolin-4-amine?
The IUPAC name of 2-ethynyl-N-(4-pyridin-2-yloxyphenyl)quinazolin-4-amine (CID 22484167) is 2-ethynyl-N-(4-pyridin-2-yloxyphenyl)quinazolin-4-amine.
What is the SMILES notation for 2-ethynyl-N-(4-pyridin-2-yloxyphenyl)quinazolin-4-amine?
The canonical SMILES for 2-ethynyl-N-(4-pyridin-2-yloxyphenyl)quinazolin-4-amine is C#Cc1nc(Nc2ccc(Oc3ccccn3)cc2)c2ccccc2n1.
What is the InChIKey of 2-ethynyl-N-(4-pyridin-2-yloxyphenyl)quinazolin-4-amine?
The InChIKey is UUBPLSKZSPRPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O/c1-2-19-24-18-8-4-3-7-17(18)21(25-19)23-15-10-12-16(13-11-15)26-20-9-5-6-14-22-20/h1,3-14H,(H,23,24,25).
What are the key properties of 2-ethynyl-N-(4-pyridin-2-yloxyphenyl)quinazolin-4-amine?
2-ethynyl-N-(4-pyridin-2-yloxyphenyl)quinazolin-4-amine has a molecular weight of 338.37 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-N-(4-pyridin-2-yloxyphenyl)quinazolin-4-amine is sourced from PubChem (CID 22484167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).