3-phenyl-2-(pyridin-1-ium-1-ylmethyl)quinazolin-4-one

C20H16N3O+ — CID 739394

IUPAC3-phenyl-2-(pyridin-1-ium-1-ylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(C[n+]2ccccc2)n1-c1ccccc1
InChIInChI=1S/C20H16N3O/c24-20-17-11-5-6-12-18(17)21-19(15-22-13-7-2-8-14-22)23(20)16-9-3-1-4-10-16/h1-14H,15H2/q+1
InChIKeyVSAXFSLZSAFCMS-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.72
Rot. Bonds3

About 3-phenyl-2-(pyridin-1-ium-1-ylmethyl)quinazolin-4-one

3-phenyl-2-(pyridin-1-ium-1-ylmethyl)quinazolin-4-one (PubChem CID 739394) has the molecular formula C20H16N3O+ and a molecular weight of 314.37 g/mol. Its IUPAC name is 3-phenyl-2-(pyridin-1-ium-1-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-phenyl-2-(pyridin-1-ium-1-ylmethyl)quinazolin-4-one
PubChem CID739394
Molecular FormulaC20H16N3O+
Molecular Weight314.37 g/mol
Exact Mass314.13
IUPAC Name3-phenyl-2-(pyridin-1-ium-1-ylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(C[n+]2ccccc2)n1-c1ccccc1
InChIInChI=1S/C20H16N3O/c24-20-17-11-5-6-12-18(17)21-19(15-22-13-7-2-8-14-22)23(20)16-9-3-1-4-10-16/h1-14H,15H2/q+1
InChIKeyVSAXFSLZSAFCMS-UHFFFAOYSA-N
XLogP2.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-3-phenylquinazolin-4-one
CID 719985
3-[4-(4-oxo-2-propylquinazolin-3-yl)phenyl]-2-propylquinazolin-4-one
CID 12631795
2-[2-(dimethylamino)ethyl]-3-phenylquinazolin-4-one
CID 3239245
ethane;2-ethyl-3-(4-methylphenyl)quinazolin-4-one
CID 90844218
2-(4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 122540146
2-(bromomethyl)-3-(4-methylphenyl)quinazolin-4-one
CID 15561402
[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]methylazanium chloride
CID 23004805
2-[(cyclohexylamino)methyl]-3-phenylquinazolin-4-one
CID 12547467
2-benzyl-3-(4-methoxyphenyl)quinazolin-4-one
CID 1130557
3-(3-bromophenyl)-2-(chloromethyl)quinazolin-4-one
CID 61065103
2-[(1-methyl-2-oxo-3H-indol-3-yl)methyl]-3-phenylquinazolin-4-one
CID 2862988
2-(chloromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one
CID 61064933

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(pyridin-1-ium-1-ylmethyl)quinazolin-4-one?
The IUPAC name of 3-phenyl-2-(pyridin-1-ium-1-ylmethyl)quinazolin-4-one (CID 739394) is 3-phenyl-2-(pyridin-1-ium-1-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 3-phenyl-2-(pyridin-1-ium-1-ylmethyl)quinazolin-4-one?
The canonical SMILES for 3-phenyl-2-(pyridin-1-ium-1-ylmethyl)quinazolin-4-one is O=c1c2ccccc2nc(C[n+]2ccccc2)n1-c1ccccc1.
What is the InChIKey of 3-phenyl-2-(pyridin-1-ium-1-ylmethyl)quinazolin-4-one?
The InChIKey is VSAXFSLZSAFCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N3O/c24-20-17-11-5-6-12-18(17)21-19(15-22-13-7-2-8-14-22)23(20)16-9-3-1-4-10-16/h1-14H,15H2/q+1.
What are the key properties of 3-phenyl-2-(pyridin-1-ium-1-ylmethyl)quinazolin-4-one?
3-phenyl-2-(pyridin-1-ium-1-ylmethyl)quinazolin-4-one has a molecular weight of 314.37 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(pyridin-1-ium-1-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 739394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).