6-(4-bromobut-1-ynyl)-3-methylquinazolin-4-one

C13H11BrN2O — CID 170466882

IUPAC6-(4-bromobut-1-ynyl)-3-methylquinazolin-4-one
SMILESCn1cnc2ccc(C#CCCBr)cc2c1=O
InChIInChI=1S/C13H11BrN2O/c1-16-9-15-12-6-5-10(4-2-3-7-14)8-11(12)13(16)17/h5-6,8-9H,3,7H2,1H3
InChIKeyVITDXNJNMXGKAY-UHFFFAOYSA-N
MW291.15 g/mol
LogP2.07
Rot. Bonds1

About 6-(4-bromobut-1-ynyl)-3-methylquinazolin-4-one

6-(4-bromobut-1-ynyl)-3-methylquinazolin-4-one (PubChem CID 170466882) has the molecular formula C13H11BrN2O and a molecular weight of 291.15 g/mol. Its IUPAC name is 6-(4-bromobut-1-ynyl)-3-methylquinazolin-4-one.

Molecular Properties

Compound Name6-(4-bromobut-1-ynyl)-3-methylquinazolin-4-one
PubChem CID170466882
Molecular FormulaC13H11BrN2O
Molecular Weight291.15 g/mol
Exact Mass290.01
IUPAC Name6-(4-bromobut-1-ynyl)-3-methylquinazolin-4-one
SMILESCn1cnc2ccc(C#CCCBr)cc2c1=O
InChIInChI=1S/C13H11BrN2O/c1-16-9-15-12-6-5-10(4-2-3-7-14)8-11(12)13(16)17/h5-6,8-9H,3,7H2,1H3
InChIKeyVITDXNJNMXGKAY-UHFFFAOYSA-N
XLogP2.07
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(3-hydroxyprop-1-ynyl)-3-methylquinazolin-4-one
CID 169485621
6-(4-bromobut-1-ynyl)-3H-quinazolin-4-one
CID 170466826
6-(4-bromobut-1-ynyl)-4-chloroquinoline
CID 170466829
3-methyl-7-(2-phenylethynyl)quinazolin-4-one
CID 58574174
6-(4-bromo-1,2-dihydroxybutyl)-3-methylquinazolin-4-one
CID 171892829
6-tert-butyl-3-methylquinazolin-4-one
CID 59391740
6-(4-bromobut-1-ynyl)-1,3-benzothiazole
CID 170466233
4-(4-bromobut-1-ynyl)-2-methoxybenzaldehyde
CID 170466359
6-[2-(2,5-dimethoxyphenyl)ethyl]-3-methylquinazolin-4-one
CID 19605774
6-(4-aminophenoxy)-3-methylquinazolin-4-one
CID 25112229
3-methylpyrido[4,3-d]pyrimidin-4-one
CID 59514464
6-bromo-7-hydroxy-3-methylquinazolin-4-one
CID 154676732

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromobut-1-ynyl)-3-methylquinazolin-4-one?
The IUPAC name of 6-(4-bromobut-1-ynyl)-3-methylquinazolin-4-one (CID 170466882) is 6-(4-bromobut-1-ynyl)-3-methylquinazolin-4-one.
What is the SMILES notation for 6-(4-bromobut-1-ynyl)-3-methylquinazolin-4-one?
The canonical SMILES for 6-(4-bromobut-1-ynyl)-3-methylquinazolin-4-one is Cn1cnc2ccc(C#CCCBr)cc2c1=O.
What is the InChIKey of 6-(4-bromobut-1-ynyl)-3-methylquinazolin-4-one?
The InChIKey is VITDXNJNMXGKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O/c1-16-9-15-12-6-5-10(4-2-3-7-14)8-11(12)13(16)17/h5-6,8-9H,3,7H2,1H3.
What are the key properties of 6-(4-bromobut-1-ynyl)-3-methylquinazolin-4-one?
6-(4-bromobut-1-ynyl)-3-methylquinazolin-4-one has a molecular weight of 291.15 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromobut-1-ynyl)-3-methylquinazolin-4-one is sourced from PubChem (CID 170466882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).