7-bromo-6-(3-fluoro-4-methylanilino)quinazoline-5,8-dione

C15H9BrFN3O2 — CID 178179665

IUPAC7-bromo-6-(3-fluoro-4-methylanilino)quinazoline-5,8-dione
SMILESCc1ccc(NC2=C(Br)C(=O)c3ncncc3C2=O)cc1F
InChIInChI=1S/C15H9BrFN3O2/c1-7-2-3-8(4-10(7)17)20-13-11(16)15(22)12-9(14(13)21)5-18-6-19-12/h2-6,20H,1H3
InChIKeyQJILMMILCYIOFZ-UHFFFAOYSA-N
MW362.16 g/mol
LogP3.02
Rot. Bonds2

About 7-bromo-6-(3-fluoro-4-methylanilino)quinazoline-5,8-dione

7-bromo-6-(3-fluoro-4-methylanilino)quinazoline-5,8-dione (PubChem CID 178179665) has the molecular formula C15H9BrFN3O2 and a molecular weight of 362.16 g/mol. Its IUPAC name is 7-bromo-6-(3-fluoro-4-methylanilino)quinazoline-5,8-dione.

Molecular Properties

Compound Name7-bromo-6-(3-fluoro-4-methylanilino)quinazoline-5,8-dione
PubChem CID178179665
Molecular FormulaC15H9BrFN3O2
Molecular Weight362.16 g/mol
Exact Mass360.99
IUPAC Name7-bromo-6-(3-fluoro-4-methylanilino)quinazoline-5,8-dione
SMILESCc1ccc(NC2=C(Br)C(=O)c3ncncc3C2=O)cc1F
InChIInChI=1S/C15H9BrFN3O2/c1-7-2-3-8(4-10(7)17)20-13-11(16)15(22)12-9(14(13)21)5-18-6-19-12/h2-6,20H,1H3
InChIKeyQJILMMILCYIOFZ-UHFFFAOYSA-N
XLogP3.02
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.16
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze 7-bromo-6-(3-fluoro-4-methylanilino)quinazoline-5,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-(3-fluoro-4-methylanilino)quinazoline-5,8-dione?
The IUPAC name of 7-bromo-6-(3-fluoro-4-methylanilino)quinazoline-5,8-dione (CID 178179665) is 7-bromo-6-(3-fluoro-4-methylanilino)quinazoline-5,8-dione.
What is the SMILES notation for 7-bromo-6-(3-fluoro-4-methylanilino)quinazoline-5,8-dione?
The canonical SMILES for 7-bromo-6-(3-fluoro-4-methylanilino)quinazoline-5,8-dione is Cc1ccc(NC2=C(Br)C(=O)c3ncncc3C2=O)cc1F.
What is the InChIKey of 7-bromo-6-(3-fluoro-4-methylanilino)quinazoline-5,8-dione?
The InChIKey is QJILMMILCYIOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFN3O2/c1-7-2-3-8(4-10(7)17)20-13-11(16)15(22)12-9(14(13)21)5-18-6-19-12/h2-6,20H,1H3.
What are the key properties of 7-bromo-6-(3-fluoro-4-methylanilino)quinazoline-5,8-dione?
7-bromo-6-(3-fluoro-4-methylanilino)quinazoline-5,8-dione has a molecular weight of 362.16 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-(3-fluoro-4-methylanilino)quinazoline-5,8-dione is sourced from PubChem (CID 178179665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).