3-[2-(bromomethyl)butyl]quinazolin-4-one

C13H15BrN2O — CID 64995247

IUPAC3-[2-(bromomethyl)butyl]quinazolin-4-one
SMILESCCC(CBr)Cn1cnc2ccccc2c1=O
InChIInChI=1S/C13H15BrN2O/c1-2-10(7-14)8-16-9-15-12-6-4-3-5-11(12)13(16)17/h3-6,9-10H,2,7-8H2,1H3
InChIKeyDWSLXJPXENCYHI-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.82
Rot. Bonds4

About 3-[2-(bromomethyl)butyl]quinazolin-4-one

3-[2-(bromomethyl)butyl]quinazolin-4-one (PubChem CID 64995247) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 3-[2-(bromomethyl)butyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(bromomethyl)butyl]quinazolin-4-one
PubChem CID64995247
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name3-[2-(bromomethyl)butyl]quinazolin-4-one
SMILESCCC(CBr)Cn1cnc2ccccc2c1=O
InChIInChI=1S/C13H15BrN2O/c1-2-10(7-14)8-16-9-15-12-6-4-3-5-11(12)13(16)17/h3-6,9-10H,2,7-8H2,1H3
InChIKeyDWSLXJPXENCYHI-UHFFFAOYSA-N
XLogP2.82
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.82
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

3-propylquinazolin-4-one
CID 529124
3-(3-amino-2-hydroxypropyl)quinazolin-4-one
CID 43212309
3-[2-(pentan-3-ylamino)ethyl]quinazolin-4-one
CID 3026522
3-[2-(ethylamino)-3-methoxypropyl]quinazolin-4-one
CID 107506094
3-[2-(bromomethyl)-2-propylpentyl]quinazolin-4-one
CID 65006026
3-(2,2-dihydroxypropyl)quinazolin-4-one
CID 142014716
3-[2-(bromomethyl)pentyl]-6-nitroquinazolin-4-one
CID 65010690
3-(3-methyl-2-oxobutyl)quinazolin-4-one
CID 78949362
3-[2-cyclopentyl-2-(ethylamino)ethyl]quinazolin-4-one
CID 104747287
3-(4-oxoquinazolin-3-yl)-2-phenylpropanenitrile
CID 64536553
N-[(2R)-butan-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 7874878
3-(2-chloroethyl)quinazolin-4-one
CID 4518743

Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)butyl]quinazolin-4-one?
The IUPAC name of 3-[2-(bromomethyl)butyl]quinazolin-4-one (CID 64995247) is 3-[2-(bromomethyl)butyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-(bromomethyl)butyl]quinazolin-4-one?
The canonical SMILES for 3-[2-(bromomethyl)butyl]quinazolin-4-one is CCC(CBr)Cn1cnc2ccccc2c1=O.
What is the InChIKey of 3-[2-(bromomethyl)butyl]quinazolin-4-one?
The InChIKey is DWSLXJPXENCYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-2-10(7-14)8-16-9-15-12-6-4-3-5-11(12)13(16)17/h3-6,9-10H,2,7-8H2,1H3.
What are the key properties of 3-[2-(bromomethyl)butyl]quinazolin-4-one?
3-[2-(bromomethyl)butyl]quinazolin-4-one has a molecular weight of 295.18 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)butyl]quinazolin-4-one is sourced from PubChem (CID 64995247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).