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

C17H23BrN2O — CID 65006026

IUPAC3-[2-(bromomethyl)-2-propylpentyl]quinazolin-4-one
SMILESCCCC(CBr)(CCC)Cn1cnc2ccccc2c1=O
InChIInChI=1S/C17H23BrN2O/c1-3-9-17(11-18,10-4-2)12-20-13-19-15-8-6-5-7-14(15)16(20)21/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyDVZSFSCXWXNGKZ-UHFFFAOYSA-N
MW351.29 g/mol
LogP4.38
Rot. Bonds7

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

3-[2-(bromomethyl)-2-propylpentyl]quinazolin-4-one (PubChem CID 65006026) has the molecular formula C17H23BrN2O and a molecular weight of 351.29 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-2-propylpentyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(bromomethyl)-2-propylpentyl]quinazolin-4-one
PubChem CID65006026
Molecular FormulaC17H23BrN2O
Molecular Weight351.29 g/mol
Exact Mass350.10
IUPAC Name3-[2-(bromomethyl)-2-propylpentyl]quinazolin-4-one
SMILESCCCC(CBr)(CCC)Cn1cnc2ccccc2c1=O
InChIInChI=1S/C17H23BrN2O/c1-3-9-17(11-18,10-4-2)12-20-13-19-15-8-6-5-7-14(15)16(20)21/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyDVZSFSCXWXNGKZ-UHFFFAOYSA-N
XLogP4.38
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
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

3-(2,2-dihydroxypropyl)quinazolin-4-one
CID 142014716
3-propylquinazolin-4-one
CID 529124
3-[2-(bromomethyl)butyl]quinazolin-4-one
CID 64995247
1-[2-(bromomethyl)-2-propylpentyl]pyrimidin-2-one
CID 65006317
3-[2-(propylamino)ethyl]quinazolin-4-one
CID 54589512
methyl-[2-(4-oxoquinazolin-3-yl)ethyl]-dipropylazanium
CID 21150141
3-[2-(butylamino)ethyl]quinazolin-4-one
CID 62562678
3-(2-chloroethyl)quinazolin-4-one
CID 4518743
3-[2-(3,3-dimethylbutylamino)ethyl]quinazolin-4-one
CID 62562143
3-prop-2-ynylquinazolin-4-one
CID 603496
3-[[2-(ethylamino)-4-pyridinyl]methyl]quinazolin-4-one
CID 62464027
3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 852117

Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)-2-propylpentyl]quinazolin-4-one?
The IUPAC name of 3-[2-(bromomethyl)-2-propylpentyl]quinazolin-4-one (CID 65006026) is 3-[2-(bromomethyl)-2-propylpentyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-(bromomethyl)-2-propylpentyl]quinazolin-4-one?
The canonical SMILES for 3-[2-(bromomethyl)-2-propylpentyl]quinazolin-4-one is CCCC(CBr)(CCC)Cn1cnc2ccccc2c1=O.
What is the InChIKey of 3-[2-(bromomethyl)-2-propylpentyl]quinazolin-4-one?
The InChIKey is DVZSFSCXWXNGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O/c1-3-9-17(11-18,10-4-2)12-20-13-19-15-8-6-5-7-14(15)16(20)21/h5-8,13H,3-4,9-12H2,1-2H3.
What are the key properties of 3-[2-(bromomethyl)-2-propylpentyl]quinazolin-4-one?
3-[2-(bromomethyl)-2-propylpentyl]quinazolin-4-one has a molecular weight of 351.29 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)-2-propylpentyl]quinazolin-4-one is sourced from PubChem (CID 65006026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).