5-bromo-3-[3-(methylamino)propyl]quinazolin-4-one

C12H14BrN3O — CID 117263765

IUPAC5-bromo-3-[3-(methylamino)propyl]quinazolin-4-one
SMILESCNCCCn1cnc2cccc(Br)c2c1=O
InChIInChI=1S/C12H14BrN3O/c1-14-6-3-7-16-8-15-10-5-2-4-9(13)11(10)12(16)17/h2,4-5,8,14H,3,6-7H2,1H3
InChIKeyFYABZLQCVVTSJI-UHFFFAOYSA-N
MW296.17 g/mol
LogP1.77
Rot. Bonds4

About 5-bromo-3-[3-(methylamino)propyl]quinazolin-4-one

5-bromo-3-[3-(methylamino)propyl]quinazolin-4-one (PubChem CID 117263765) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 5-bromo-3-[3-(methylamino)propyl]quinazolin-4-one.

Molecular Properties

Compound Name5-bromo-3-[3-(methylamino)propyl]quinazolin-4-one
PubChem CID117263765
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name5-bromo-3-[3-(methylamino)propyl]quinazolin-4-one
SMILESCNCCCn1cnc2cccc(Br)c2c1=O
InChIInChI=1S/C12H14BrN3O/c1-14-6-3-7-16-8-15-10-5-2-4-9(13)11(10)12(16)17/h2,4-5,8,14H,3,6-7H2,1H3
InChIKeyFYABZLQCVVTSJI-UHFFFAOYSA-N
XLogP1.77
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(methylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one
CID 117263751
5-bromo-3-(2-hydroxypropyl)quinazolin-4-one
CID 117263443
3-(2-aminopropyl)-5-bromoquinazolin-4-one
CID 117263719
5-bromo-6-methyl-3-[3-(methylamino)propyl]pyrimidin-4-one
CID 66310691
5-bromo-3-[3-(methylamino)propyl]pyrimidin-4-one
CID 66310640
7-fluoro-3-[3-(methylamino)propyl]quinazolin-4-one
CID 117264462
8-fluoro-3-[3-(methylamino)propyl]quinazolin-4-one
CID 117264812
6-bromo-3-[2-(methylamino)ethyl]quinazolin-4-one
CID 62563754
6-hydroxy-3-[2-(methylamino)ethyl]quinazolin-4-one
CID 117264089
3-[2-(butylamino)ethyl]quinazolin-4-one
CID 62562678
3-[2-(nonan-5-ylamino)ethyl]quinazolin-4-one
CID 3026481
6-bromo-5-fluoro-3-(2-methoxyethyl)quinazolin-4-one
CID 166465134

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[3-(methylamino)propyl]quinazolin-4-one?
The IUPAC name of 5-bromo-3-[3-(methylamino)propyl]quinazolin-4-one (CID 117263765) is 5-bromo-3-[3-(methylamino)propyl]quinazolin-4-one.
What is the SMILES notation for 5-bromo-3-[3-(methylamino)propyl]quinazolin-4-one?
The canonical SMILES for 5-bromo-3-[3-(methylamino)propyl]quinazolin-4-one is CNCCCn1cnc2cccc(Br)c2c1=O.
What is the InChIKey of 5-bromo-3-[3-(methylamino)propyl]quinazolin-4-one?
The InChIKey is FYABZLQCVVTSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-14-6-3-7-16-8-15-10-5-2-4-9(13)11(10)12(16)17/h2,4-5,8,14H,3,6-7H2,1H3.
What are the key properties of 5-bromo-3-[3-(methylamino)propyl]quinazolin-4-one?
5-bromo-3-[3-(methylamino)propyl]quinazolin-4-one has a molecular weight of 296.17 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[3-(methylamino)propyl]quinazolin-4-one is sourced from PubChem (CID 117263765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).