2-(1-chloroethyl)-3-(2,3,3-trimethylbutyl)quinazolin-4-one

C17H23ClN2O — CID 83145007

IUPAC2-(1-chloroethyl)-3-(2,3,3-trimethylbutyl)quinazolin-4-one
SMILESCC(Cl)c1nc2ccccc2c(=O)n1CC(C)C(C)(C)C
InChIInChI=1S/C17H23ClN2O/c1-11(17(3,4)5)10-20-15(12(2)18)19-14-9-7-6-8-13(14)16(20)21/h6-9,11-12H,10H2,1-5H3
InChIKeyFQDSSDIZZUGNAC-UHFFFAOYSA-N
MW306.84 g/mol
LogP4.38
Rot. Bonds3

About 2-(1-chloroethyl)-3-(2,3,3-trimethylbutyl)quinazolin-4-one

2-(1-chloroethyl)-3-(2,3,3-trimethylbutyl)quinazolin-4-one (PubChem CID 83145007) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is 2-(1-chloroethyl)-3-(2,3,3-trimethylbutyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(1-chloroethyl)-3-(2,3,3-trimethylbutyl)quinazolin-4-one
PubChem CID83145007
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name2-(1-chloroethyl)-3-(2,3,3-trimethylbutyl)quinazolin-4-one
SMILESCC(Cl)c1nc2ccccc2c(=O)n1CC(C)C(C)(C)C
InChIInChI=1S/C17H23ClN2O/c1-11(17(3,4)5)10-20-15(12(2)18)19-14-9-7-6-8-13(14)16(20)21/h6-9,11-12H,10H2,1-5H3
InChIKeyFQDSSDIZZUGNAC-UHFFFAOYSA-N
XLogP4.38
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-3-(2-methoxypropyl)quinazolin-4-one
CID 102700303
2-(1-chloroethyl)-3-(2-methoxy-2-methylpropyl)quinazolin-4-one
CID 104765099
2-(1-chloroethyl)-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one
CID 62058262
2-(1-chloroethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]quinazolin-4-one
CID 63281185
2-(1-chloroethyl)-6-methyl-1-(2,3,3-trimethylbutyl)benzimidazole
CID 83144293
3-benzyl-2-[(1R)-1-(ethylamino)ethyl]quinazolin-4-one
CID 769316
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(2,3,3-trimethylbutyl)benzimidazole
CID 83142345
2-(1-chloroethyl)-3-(2-methylcyclopropyl)quinazolin-4-one
CID 62409793
[(1S)-1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-methylazanium
CID 6941009
3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-2-propan-2-ylquinazolin-4-one
CID 86167686
CID 164840749
CID 164840749
3-benzyl-2-[(1S)-1-(2-methylpropylamino)ethyl]quinazolin-4-one
CID 769323

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-3-(2,3,3-trimethylbutyl)quinazolin-4-one?
The IUPAC name of 2-(1-chloroethyl)-3-(2,3,3-trimethylbutyl)quinazolin-4-one (CID 83145007) is 2-(1-chloroethyl)-3-(2,3,3-trimethylbutyl)quinazolin-4-one.
What is the SMILES notation for 2-(1-chloroethyl)-3-(2,3,3-trimethylbutyl)quinazolin-4-one?
The canonical SMILES for 2-(1-chloroethyl)-3-(2,3,3-trimethylbutyl)quinazolin-4-one is CC(Cl)c1nc2ccccc2c(=O)n1CC(C)C(C)(C)C.
What is the InChIKey of 2-(1-chloroethyl)-3-(2,3,3-trimethylbutyl)quinazolin-4-one?
The InChIKey is FQDSSDIZZUGNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-11(17(3,4)5)10-20-15(12(2)18)19-14-9-7-6-8-13(14)16(20)21/h6-9,11-12H,10H2,1-5H3.
What are the key properties of 2-(1-chloroethyl)-3-(2,3,3-trimethylbutyl)quinazolin-4-one?
2-(1-chloroethyl)-3-(2,3,3-trimethylbutyl)quinazolin-4-one has a molecular weight of 306.84 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-3-(2,3,3-trimethylbutyl)quinazolin-4-one is sourced from PubChem (CID 83145007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).