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

C16H15ClN3O+ — CID 135677170

IUPAC7-chloro-2-[(4-ethylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one
SMILESCCc1cc[n+](Cc2nc3cc(Cl)ccc3c(=O)[nH]2)cc1
InChIInChI=1S/C16H14ClN3O/c1-2-11-5-7-20(8-6-11)10-15-18-14-9-12(17)3-4-13(14)16(21)19-15/h3-9H,2,10H2,1H3/p+1
InChIKeyFSOQOXNZLLCQRR-UHFFFAOYSA-O
MW300.77 g/mol
LogP2.47
Rot. Bonds3

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

7-chloro-2-[(4-ethylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one (PubChem CID 135677170) has the molecular formula C16H15ClN3O+ and a molecular weight of 300.77 g/mol. Its IUPAC name is 7-chloro-2-[(4-ethylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[(4-ethylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one
PubChem CID135677170
Molecular FormulaC16H15ClN3O+
Molecular Weight300.77 g/mol
Exact Mass300.09
IUPAC Name7-chloro-2-[(4-ethylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one
SMILESCCc1cc[n+](Cc2nc3cc(Cl)ccc3c(=O)[nH]2)cc1
InChIInChI=1S/C16H14ClN3O/c1-2-11-5-7-20(8-6-11)10-15-18-14-9-12(17)3-4-13(14)16(21)19-15/h3-9H,2,10H2,1H3/p+1
InChIKeyFSOQOXNZLLCQRR-UHFFFAOYSA-O
XLogP2.47
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 52.47
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-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one
CID 135982989
7-chloro-2-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-3H-quinazolin-4-one
CID 135751440
2-(2-aminopropyl)-7-chloro-3H-quinazolin-4-one
CID 136917917
1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea
CID 135789251
7-chloro-2-[(2-methoxypropylamino)methyl]-3H-quinazolin-4-one
CID 136820283
7-chloro-2-[(1-ethylsulfanylpropan-2-ylamino)methyl]-3H-quinazolin-4-one
CID 136954266
7-chloro-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135951727
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-4-(4-ethylphenyl)-4-oxo-N-propylbutanamide
CID 135962404
7-chloro-2-[(4,4,4-trifluorobutan-2-ylamino)methyl]-3H-quinazolin-4-one
CID 136786648
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 135722530
7-chloro-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-3H-quinazolin-4-one
CID 135722541

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(4-ethylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-2-[(4-ethylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one (CID 135677170) is 7-chloro-2-[(4-ethylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[(4-ethylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[(4-ethylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one is CCc1cc[n+](Cc2nc3cc(Cl)ccc3c(=O)[nH]2)cc1.
What is the InChIKey of 7-chloro-2-[(4-ethylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one?
The InChIKey is FSOQOXNZLLCQRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14ClN3O/c1-2-11-5-7-20(8-6-11)10-15-18-14-9-12(17)3-4-13(14)16(21)19-15/h3-9H,2,10H2,1H3/p+1.
What are the key properties of 7-chloro-2-[(4-ethylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one?
7-chloro-2-[(4-ethylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one has a molecular weight of 300.77 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(4-ethylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135677170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).