2-[6-[(2-ethynylphenyl)methyl]-2-pyridinyl]quinazoline

C22H15N3 — CID 89007792

IUPAC2-[6-[(2-ethynylphenyl)methyl]-2-pyridinyl]quinazoline
SMILESC#Cc1ccccc1Cc1cccc(-c2ncc3ccccc3n2)n1
InChIInChI=1S/C22H15N3/c1-2-16-8-3-4-9-17(16)14-19-11-7-13-21(24-19)22-23-15-18-10-5-6-12-20(18)25-22/h1,3-13,15H,14H2
InChIKeyNCPUJPAANDLYJP-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.26
Rot. Bonds3

About 2-[6-[(2-ethynylphenyl)methyl]-2-pyridinyl]quinazoline

2-[6-[(2-ethynylphenyl)methyl]-2-pyridinyl]quinazoline (PubChem CID 89007792) has the molecular formula C22H15N3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[6-[(2-ethynylphenyl)methyl]-2-pyridinyl]quinazoline.

Molecular Properties

Compound Name2-[6-[(2-ethynylphenyl)methyl]-2-pyridinyl]quinazoline
PubChem CID89007792
Molecular FormulaC22H15N3
Molecular Weight321.38 g/mol
Exact Mass321.13
IUPAC Name2-[6-[(2-ethynylphenyl)methyl]-2-pyridinyl]quinazoline
SMILESC#Cc1ccccc1Cc1cccc(-c2ncc3ccccc3n2)n1
InChIInChI=1S/C22H15N3/c1-2-16-8-3-4-9-17(16)14-19-11-7-13-21(24-19)22-23-15-18-10-5-6-12-20(18)25-22/h1,3-13,15H,14H2
InChIKeyNCPUJPAANDLYJP-UHFFFAOYSA-N
XLogP4.26
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.26
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 2-[6-[(2-ethynylphenyl)methyl]-2-pyridinyl]quinazoline?
The IUPAC name of 2-[6-[(2-ethynylphenyl)methyl]-2-pyridinyl]quinazoline (CID 89007792) is 2-[6-[(2-ethynylphenyl)methyl]-2-pyridinyl]quinazoline.
What is the SMILES notation for 2-[6-[(2-ethynylphenyl)methyl]-2-pyridinyl]quinazoline?
The canonical SMILES for 2-[6-[(2-ethynylphenyl)methyl]-2-pyridinyl]quinazoline is C#Cc1ccccc1Cc1cccc(-c2ncc3ccccc3n2)n1.
What is the InChIKey of 2-[6-[(2-ethynylphenyl)methyl]-2-pyridinyl]quinazoline?
The InChIKey is NCPUJPAANDLYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3/c1-2-16-8-3-4-9-17(16)14-19-11-7-13-21(24-19)22-23-15-18-10-5-6-12-20(18)25-22/h1,3-13,15H,14H2.
What are the key properties of 2-[6-[(2-ethynylphenyl)methyl]-2-pyridinyl]quinazoline?
2-[6-[(2-ethynylphenyl)methyl]-2-pyridinyl]quinazoline has a molecular weight of 321.38 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-ethynylphenyl)methyl]-2-pyridinyl]quinazoline is sourced from PubChem (CID 89007792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).