3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide

C21H19BrClFN4O3 — CID 140958194

About 3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide

3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide (PubChem CID 140958194) has the molecular formula C21H19BrClFN4O3 and a molecular weight of 509.76 g/mol. Its IUPAC name is 3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide
• PubChem CID: 140958194
• Molecular Formula: C21H19BrClFN4O3
• Molecular Weight: 509.76 g/mol
• Exact Mass: 508.03
• IUPAC Name: 3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide
• SMILES: CCOCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CBr
• InChI: InChI=1S/C21H19BrClFN4O3/c1-2-30-7-8-31-19-11-17-14(10-18(19)28-20(29)5-6-22)21(26-12-25-17)27-13-3-4-16(24)15(23)9-13/h3-6,9-12H,2,7-8H2,1H3,(H,28,29)(H,25,26,27)
• InChIKey: SNNMYZJYDPSZLW-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.76
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide?

The IUPAC name of 3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide (CID 140958194) is 3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide.

What is the SMILES notation for 3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide?

The canonical SMILES for 3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide is CCOCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CBr.

What is the InChIKey of 3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide?

The InChIKey is SNNMYZJYDPSZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClFN4O3/c1-2-30-7-8-31-19-11-17-14(10-18(19)28-20(29)5-6-22)21(26-12-25-17)27-13-3-4-16(24)15(23)9-13/h3-6,9-12H,2,7-8H2,1H3,(H,28,29)(H,25,26,27).

What are the key properties of 3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide?

3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide has a molecular weight of 509.76 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 140958194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).