2-chloro-N-[7-[2-(2-fluoroethoxy)ethoxy]-4-(3-iodoanilino)quinazolin-6-yl]acetamide

C20H19ClFIN4O3 — CID 24960842

About 2-chloro-N-[7-[2-(2-fluoroethoxy)ethoxy]-4-(3-iodoanilino)quinazolin-6-yl]acetamide

2-chloro-N-[7-[2-(2-fluoroethoxy)ethoxy]-4-(3-iodoanilino)quinazolin-6-yl]acetamide (PubChem CID 24960842) has the molecular formula C20H19ClFIN4O3 and a molecular weight of 544.75 g/mol. Its IUPAC name is 2-chloro-N-[7-[2-(2-fluoroethoxy)ethoxy]-4-(3-iodoanilino)quinazolin-6-yl]acetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[7-[2-(2-fluoroethoxy)ethoxy]-4-(3-iodoanilino)quinazolin-6-yl]acetamide
• PubChem CID: 24960842
• Molecular Formula: C20H19ClFIN4O3
• Molecular Weight: 544.75 g/mol
• Exact Mass: 544.02
• IUPAC Name: 2-chloro-N-[7-[2-(2-fluoroethoxy)ethoxy]-4-(3-iodoanilino)quinazolin-6-yl]acetamide
• SMILES: O=C(CCl)Nc1cc2c(Nc3cccc(I)c3)ncnc2cc1OCCOCCF
• InChI: InChI=1S/C20H19ClFIN4O3/c21-11-19(28)27-17-9-15-16(10-18(17)30-7-6-29-5-4-22)24-12-25-20(15)26-14-3-1-2-13(23)8-14/h1-3,8-10,12H,4-7,11H2,(H,27,28)(H,24,25,26)
• InChIKey: YOXGMCBERUMQRG-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.75
LogP ≤ 5	4.52
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[7-[2-(2-fluoroethoxy)ethoxy]-4-(3-iodoanilino)quinazolin-6-yl]acetamide?

The IUPAC name of 2-chloro-N-[7-[2-(2-fluoroethoxy)ethoxy]-4-(3-iodoanilino)quinazolin-6-yl]acetamide (CID 24960842) is 2-chloro-N-[7-[2-(2-fluoroethoxy)ethoxy]-4-(3-iodoanilino)quinazolin-6-yl]acetamide.

What is the SMILES notation for 2-chloro-N-[7-[2-(2-fluoroethoxy)ethoxy]-4-(3-iodoanilino)quinazolin-6-yl]acetamide?

The canonical SMILES for 2-chloro-N-[7-[2-(2-fluoroethoxy)ethoxy]-4-(3-iodoanilino)quinazolin-6-yl]acetamide is O=C(CCl)Nc1cc2c(Nc3cccc(I)c3)ncnc2cc1OCCOCCF.

What is the InChIKey of 2-chloro-N-[7-[2-(2-fluoroethoxy)ethoxy]-4-(3-iodoanilino)quinazolin-6-yl]acetamide?

The InChIKey is YOXGMCBERUMQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFIN4O3/c21-11-19(28)27-17-9-15-16(10-18(17)30-7-6-29-5-4-22)24-12-25-20(15)26-14-3-1-2-13(23)8-14/h1-3,8-10,12H,4-7,11H2,(H,27,28)(H,24,25,26).

What are the key properties of 2-chloro-N-[7-[2-(2-fluoroethoxy)ethoxy]-4-(3-iodoanilino)quinazolin-6-yl]acetamide?

2-chloro-N-[7-[2-(2-fluoroethoxy)ethoxy]-4-(3-iodoanilino)quinazolin-6-yl]acetamide has a molecular weight of 544.75 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[7-[2-(2-fluoroethoxy)ethoxy]-4-(3-iodoanilino)quinazolin-6-yl]acetamide is sourced from PubChem (CID 24960842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).