2-(1-chloroethyl)-3-(oxan-3-yl)quinazolin-4-one

C15H17ClN2O2 — CID 63361358

IUPAC2-(1-chloroethyl)-3-(oxan-3-yl)quinazolin-4-one
SMILESCC(Cl)c1nc2ccccc2c(=O)n1C1CCCOC1
InChIInChI=1S/C15H17ClN2O2/c1-10(16)14-17-13-7-3-2-6-12(13)15(19)18(14)11-5-4-8-20-9-11/h2-3,6-7,10-11H,4-5,8-9H2,1H3
InChIKeyQEQQQZVITPKQQH-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.05
Rot. Bonds2

About 2-(1-chloroethyl)-3-(oxan-3-yl)quinazolin-4-one

2-(1-chloroethyl)-3-(oxan-3-yl)quinazolin-4-one (PubChem CID 63361358) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 2-(1-chloroethyl)-3-(oxan-3-yl)quinazolin-4-one.

Molecular Properties

Compound Name2-(1-chloroethyl)-3-(oxan-3-yl)quinazolin-4-one
PubChem CID63361358
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name2-(1-chloroethyl)-3-(oxan-3-yl)quinazolin-4-one
SMILESCC(Cl)c1nc2ccccc2c(=O)n1C1CCCOC1
InChIInChI=1S/C15H17ClN2O2/c1-10(16)14-17-13-7-3-2-6-12(13)15(19)18(14)11-5-4-8-20-9-11/h2-3,6-7,10-11H,4-5,8-9H2,1H3
InChIKeyQEQQQZVITPKQQH-UHFFFAOYSA-N
XLogP3.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-3-(2-methylcyclopropyl)quinazolin-4-one
CID 62409793
5-chloro-2-(1-chloroethyl)-1-(oxan-3-yl)benzimidazole
CID 63361573
3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933375
3-[4-oxo-3-(oxolan-3-yl)quinazolin-2-yl]propanoic acid
CID 80713286
2-(1-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole
CID 80712856
[(1S)-1-[5-chloro-4-oxo-3-(oxolan-3-yl)quinazolin-2-yl]ethyl]carbamic acid
CID 118573836
2-(1-chloroethyl)-5-iodo-1-(oxolan-3-yl)benzimidazole
CID 80713559
3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82774135
2-(1-chloroethyl)-5,6-difluoro-1-(oxolan-3-yl)benzimidazole
CID 112752147
2-(1-chloropropyl)-3-(2-methylcyclopentyl)quinazolin-4-one
CID 63281843
3-cyclohexyl-2-(2-methylpropoxy)quinazolin-4-one
CID 915160
2-(1-chloroethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine
CID 81136315

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-3-(oxan-3-yl)quinazolin-4-one?
The IUPAC name of 2-(1-chloroethyl)-3-(oxan-3-yl)quinazolin-4-one (CID 63361358) is 2-(1-chloroethyl)-3-(oxan-3-yl)quinazolin-4-one.
What is the SMILES notation for 2-(1-chloroethyl)-3-(oxan-3-yl)quinazolin-4-one?
The canonical SMILES for 2-(1-chloroethyl)-3-(oxan-3-yl)quinazolin-4-one is CC(Cl)c1nc2ccccc2c(=O)n1C1CCCOC1.
What is the InChIKey of 2-(1-chloroethyl)-3-(oxan-3-yl)quinazolin-4-one?
The InChIKey is QEQQQZVITPKQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-10(16)14-17-13-7-3-2-6-12(13)15(19)18(14)11-5-4-8-20-9-11/h2-3,6-7,10-11H,4-5,8-9H2,1H3.
What are the key properties of 2-(1-chloroethyl)-3-(oxan-3-yl)quinazolin-4-one?
2-(1-chloroethyl)-3-(oxan-3-yl)quinazolin-4-one has a molecular weight of 292.77 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-3-(oxan-3-yl)quinazolin-4-one is sourced from PubChem (CID 63361358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).