7-chloro-2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one

C20H15ClN3O+ — CID 135982989

IUPAC7-chloro-2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(C[n+]2cccc(-c3ccccc3)c2)nc2cc(Cl)ccc12
InChIInChI=1S/C20H14ClN3O/c21-16-8-9-17-18(11-16)22-19(23-20(17)25)13-24-10-4-7-15(12-24)14-5-2-1-3-6-14/h1-12H,13H2/p+1
InChIKeyCVEOAYSJSFNKCC-UHFFFAOYSA-O
MW348.81 g/mol
LogP3.58
Rot. Bonds3

About 7-chloro-2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one

7-chloro-2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one (PubChem CID 135982989) has the molecular formula C20H15ClN3O+ and a molecular weight of 348.81 g/mol. Its IUPAC name is 7-chloro-2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one
PubChem CID135982989
Molecular FormulaC20H15ClN3O+
Molecular Weight348.81 g/mol
Exact Mass348.09
IUPAC Name7-chloro-2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(C[n+]2cccc(-c3ccccc3)c2)nc2cc(Cl)ccc12
InChIInChI=1S/C20H14ClN3O/c21-16-8-9-17-18(11-16)22-19(23-20(17)25)13-24-10-4-7-15(12-24)14-5-2-1-3-6-14/h1-12H,13H2/p+1
InChIKeyCVEOAYSJSFNKCC-UHFFFAOYSA-O
XLogP3.58
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-2-(isoquinolin-2-ium-2-ylmethyl)-3H-quinazolin-4-one chloride
CID 135982994
7-chloro-2-[(4-ethylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one
CID 135677170
2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135982987
2-(2-aminopropyl)-7-chloro-3H-quinazolin-4-one
CID 136917917
7-chloro-2-[[[(S)-(4-methylphenyl)-phenylmethyl]amino]methyl]-3H-quinazolin-4-one
CID 135809534
7-chloro-2-[(pyridazin-3-ylmethylamino)methyl]-3H-quinazolin-4-one
CID 136827796
2-[(but-3-enylamino)methyl]-7-chloro-3H-quinazolin-4-one
CID 137000471
7-chloro-2-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-3H-quinazolin-4-one
CID 135811769
7-chloro-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135951727
7-chloro-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135729929
7-chloro-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3H-quinazolin-4-one
CID 135809554
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135467361

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one (CID 135982989) is 7-chloro-2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one is O=c1[nH]c(C[n+]2cccc(-c3ccccc3)c2)nc2cc(Cl)ccc12.
What is the InChIKey of 7-chloro-2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one?
The InChIKey is CVEOAYSJSFNKCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H14ClN3O/c21-16-8-9-17-18(11-16)22-19(23-20(17)25)13-24-10-4-7-15(12-24)14-5-2-1-3-6-14/h1-12H,13H2/p+1.
What are the key properties of 7-chloro-2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one?
7-chloro-2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one has a molecular weight of 348.81 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135982989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).