2-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-methylphenoxy)butyl]acetamide

C21H22BrN3O3 — CID 55799689

IUPAC2-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-methylphenoxy)butyl]acetamide
SMILESCc1ccc(OCCCCNC(=O)Cn2cnc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C21H22BrN3O3/c1-15-4-7-17(8-5-15)28-11-3-2-10-23-20(26)13-25-14-24-19-9-6-16(22)12-18(19)21(25)27/h4-9,12,14H,2-3,10-11,13H2,1H3,(H,23,26)
InChIKeyVACFWQAVOSOGRA-UHFFFAOYSA-N
MW444.33 g/mol
LogP3.44
Rot. Bonds8

About 2-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-methylphenoxy)butyl]acetamide

2-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-methylphenoxy)butyl]acetamide (PubChem CID 55799689) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is 2-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-methylphenoxy)butyl]acetamide.

Molecular Properties

Compound Name2-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-methylphenoxy)butyl]acetamide
PubChem CID55799689
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC Name2-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-methylphenoxy)butyl]acetamide
SMILESCc1ccc(OCCCCNC(=O)Cn2cnc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C21H22BrN3O3/c1-15-4-7-17(8-5-15)28-11-3-2-10-23-20(26)13-25-14-24-19-9-6-16(22)12-18(19)21(25)27/h4-9,12,14H,2-3,10-11,13H2,1H3,(H,23,26)
InChIKeyVACFWQAVOSOGRA-UHFFFAOYSA-N
XLogP3.44
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-methoxyethyl)acetamide
CID 7886604
N-[4-(4-fluorophenoxy)butyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 42572072
N-(3-aminobutyl)-2-(6-bromo-4-oxoquinazolin-3-yl)acetamide;hydrochloride
CID 119496250
2-(6-bromo-4-oxoquinazolin-3-yl)-N-(3-pyrazol-1-ylpropyl)acetamide
CID 55719002
2-(6-bromo-4-oxoquinazolin-3-yl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7886626
N-benzyl-2-(6-bromo-4-oxoquinazolin-3-yl)acetamide
CID 7886509
2-(6-bromo-4-oxoquinazolin-3-yl)-N-tert-butylacetamide
CID 7886608
2-(6-bromo-4-oxoquinazolin-3-yl)-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
CID 38916521
2-(6-fluoro-4-oxoquinazolin-3-yl)-N-pentylacetamide
CID 46585809
2-(6-bromo-4-oxoquinazolin-3-yl)-N-[(2S)-butan-2-yl]acetamide
CID 7488299
6-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]quinazolin-4-one
CID 7488393
2-(7-bromo-4-oxoquinazolin-3-yl)-N-(3-methylbutyl)acetamide
CID 78961298

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-methylphenoxy)butyl]acetamide?
The IUPAC name of 2-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-methylphenoxy)butyl]acetamide (CID 55799689) is 2-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-methylphenoxy)butyl]acetamide.
What is the SMILES notation for 2-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-methylphenoxy)butyl]acetamide?
The canonical SMILES for 2-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-methylphenoxy)butyl]acetamide is Cc1ccc(OCCCCNC(=O)Cn2cnc3ccc(Br)cc3c2=O)cc1.
What is the InChIKey of 2-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-methylphenoxy)butyl]acetamide?
The InChIKey is VACFWQAVOSOGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O3/c1-15-4-7-17(8-5-15)28-11-3-2-10-23-20(26)13-25-14-24-19-9-6-16(22)12-18(19)21(25)27/h4-9,12,14H,2-3,10-11,13H2,1H3,(H,23,26).
What are the key properties of 2-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-methylphenoxy)butyl]acetamide?
2-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-methylphenoxy)butyl]acetamide has a molecular weight of 444.33 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(4-methylphenoxy)butyl]acetamide is sourced from PubChem (CID 55799689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).