2-bromo-1-[4-(4-fluoro-3-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]ethanone

C21H19BrFN3O3 — CID 121464009

About 2-bromo-1-[4-(4-fluoro-3-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]ethanone

2-bromo-1-[4-(4-fluoro-3-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]ethanone (PubChem CID 121464009) has the molecular formula C21H19BrFN3O3 and a molecular weight of 460.30 g/mol. Its IUPAC name is 2-bromo-1-[4-(4-fluoro-3-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]ethanone.

Molecular Properties

• Compound Name: 2-bromo-1-[4-(4-fluoro-3-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]ethanone
• PubChem CID: 121464009
• Molecular Formula: C21H19BrFN3O3
• Molecular Weight: 460.30 g/mol
• Exact Mass: 459.06
• IUPAC Name: 2-bromo-1-[4-(4-fluoro-3-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]ethanone
• SMILES: Cc1cc(Nc2ncnc3cc(OC4CCOC4)c(C(=O)CBr)cc23)ccc1F
• InChI: InChI=1S/C21H19BrFN3O3/c1-12-6-13(2-3-17(12)23)26-21-15-7-16(19(27)9-22)20(8-18(15)24-11-25-21)29-14-4-5-28-10-14/h2-3,6-8,11,14H,4-5,9-10H2,1H3,(H,24,25,26)
• InChIKey: BDDQJIXXSOIFQR-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.30
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(4-fluoro-3-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]ethanone?

The IUPAC name of 2-bromo-1-[4-(4-fluoro-3-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]ethanone (CID 121464009) is 2-bromo-1-[4-(4-fluoro-3-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]ethanone.

What is the SMILES notation for 2-bromo-1-[4-(4-fluoro-3-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]ethanone?

The canonical SMILES for 2-bromo-1-[4-(4-fluoro-3-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]ethanone is Cc1cc(Nc2ncnc3cc(OC4CCOC4)c(C(=O)CBr)cc23)ccc1F.

What is the InChIKey of 2-bromo-1-[4-(4-fluoro-3-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]ethanone?

The InChIKey is BDDQJIXXSOIFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN3O3/c1-12-6-13(2-3-17(12)23)26-21-15-7-16(19(27)9-22)20(8-18(15)24-11-25-21)29-14-4-5-28-10-14/h2-3,6-8,11,14H,4-5,9-10H2,1H3,(H,24,25,26).

What are the key properties of 2-bromo-1-[4-(4-fluoro-3-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]ethanone?

2-bromo-1-[4-(4-fluoro-3-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]ethanone has a molecular weight of 460.30 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[4-(4-fluoro-3-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]ethanone is sourced from PubChem (CID 121464009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).