2-(4-ethynylphenyl)quinazolin-4-amine

C16H11N3 — CID 89358101

IUPAC2-(4-ethynylphenyl)quinazolin-4-amine
SMILESC#Cc1ccc(-c2nc(N)c3ccccc3n2)cc1
InChIInChI=1S/C16H11N3/c1-2-11-7-9-12(10-8-11)16-18-14-6-4-3-5-13(14)15(17)19-16/h1,3-10H,(H2,17,18,19)
InChIKeyXJYUBFFYJVHATR-UHFFFAOYSA-N
MW245.29 g/mol
LogP2.86
Rot. Bonds1

About 2-(4-ethynylphenyl)quinazolin-4-amine

2-(4-ethynylphenyl)quinazolin-4-amine (PubChem CID 89358101) has the molecular formula C16H11N3 and a molecular weight of 245.29 g/mol. Its IUPAC name is 2-(4-ethynylphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-(4-ethynylphenyl)quinazolin-4-amine
PubChem CID89358101
Molecular FormulaC16H11N3
Molecular Weight245.29 g/mol
Exact Mass245.10
IUPAC Name2-(4-ethynylphenyl)quinazolin-4-amine
SMILESC#Cc1ccc(-c2nc(N)c3ccccc3n2)cc1
InChIInChI=1S/C16H11N3/c1-2-11-7-9-12(10-8-11)16-18-14-6-4-3-5-13(14)15(17)19-16/h1,3-10H,(H2,17,18,19)
InChIKeyXJYUBFFYJVHATR-UHFFFAOYSA-N
XLogP2.86
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
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 2-(4-ethynylphenyl)quinazolin-4-amine?
The IUPAC name of 2-(4-ethynylphenyl)quinazolin-4-amine (CID 89358101) is 2-(4-ethynylphenyl)quinazolin-4-amine.
What is the SMILES notation for 2-(4-ethynylphenyl)quinazolin-4-amine?
The canonical SMILES for 2-(4-ethynylphenyl)quinazolin-4-amine is C#Cc1ccc(-c2nc(N)c3ccccc3n2)cc1.
What is the InChIKey of 2-(4-ethynylphenyl)quinazolin-4-amine?
The InChIKey is XJYUBFFYJVHATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3/c1-2-11-7-9-12(10-8-11)16-18-14-6-4-3-5-13(14)15(17)19-16/h1,3-10H,(H2,17,18,19).
What are the key properties of 2-(4-ethynylphenyl)quinazolin-4-amine?
2-(4-ethynylphenyl)quinazolin-4-amine has a molecular weight of 245.29 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynylphenyl)quinazolin-4-amine is sourced from PubChem (CID 89358101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).