2-(3-ethynylanilino)quinazolin-6-ol

C16H11N3O — CID 87551499

IUPAC2-(3-ethynylanilino)quinazolin-6-ol
SMILESC#Cc1cccc(Nc2ncc3cc(O)ccc3n2)c1
InChIInChI=1S/C16H11N3O/c1-2-11-4-3-5-13(8-11)18-16-17-10-12-9-14(20)6-7-15(12)19-16/h1,3-10,20H,(H,17,18,19)
InChIKeyJPBZZPFKTZXYBD-UHFFFAOYSA-N
MW261.28 g/mol
LogP3.06
Rot. Bonds2

About 2-(3-ethynylanilino)quinazolin-6-ol

2-(3-ethynylanilino)quinazolin-6-ol (PubChem CID 87551499) has the molecular formula C16H11N3O and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-(3-ethynylanilino)quinazolin-6-ol.

Molecular Properties

Compound Name2-(3-ethynylanilino)quinazolin-6-ol
PubChem CID87551499
Molecular FormulaC16H11N3O
Molecular Weight261.28 g/mol
Exact Mass261.09
IUPAC Name2-(3-ethynylanilino)quinazolin-6-ol
SMILESC#Cc1cccc(Nc2ncc3cc(O)ccc3n2)c1
InChIInChI=1S/C16H11N3O/c1-2-11-4-3-5-13(8-11)18-16-17-10-12-9-14(20)6-7-15(12)19-16/h1,3-10,20H,(H,17,18,19)
InChIKeyJPBZZPFKTZXYBD-UHFFFAOYSA-N
XLogP3.06
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 53.06
H-Bond Donors ≤ 52
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-(3-ethynylanilino)quinazolin-6-ol?
The IUPAC name of 2-(3-ethynylanilino)quinazolin-6-ol (CID 87551499) is 2-(3-ethynylanilino)quinazolin-6-ol.
What is the SMILES notation for 2-(3-ethynylanilino)quinazolin-6-ol?
The canonical SMILES for 2-(3-ethynylanilino)quinazolin-6-ol is C#Cc1cccc(Nc2ncc3cc(O)ccc3n2)c1.
What is the InChIKey of 2-(3-ethynylanilino)quinazolin-6-ol?
The InChIKey is JPBZZPFKTZXYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O/c1-2-11-4-3-5-13(8-11)18-16-17-10-12-9-14(20)6-7-15(12)19-16/h1,3-10,20H,(H,17,18,19).
What are the key properties of 2-(3-ethynylanilino)quinazolin-6-ol?
2-(3-ethynylanilino)quinazolin-6-ol has a molecular weight of 261.28 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynylanilino)quinazolin-6-ol is sourced from PubChem (CID 87551499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).