[2-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-methylcarbamic acid

C20H20BrFN6O4 — CID 69100810

About [2-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-methylcarbamic acid

[2-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-methylcarbamic acid (PubChem CID 69100810) has the molecular formula C20H20BrFN6O4 and a molecular weight of 507.32 g/mol. Its IUPAC name is [2-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [2-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-methylcarbamic acid
• PubChem CID: 69100810
• Molecular Formula: C20H20BrFN6O4
• Molecular Weight: 507.32 g/mol
• Exact Mass: 506.07
• IUPAC Name: [2-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-methylcarbamic acid
• SMILES: CN(CC(=O)NCCOc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1N)C(=O)O
• InChI: InChI=1S/C20H20BrFN6O4/c1-28(20(30)31)9-18(29)24-4-5-32-17-8-16-12(7-14(17)23)19(26-10-25-16)27-15-3-2-11(21)6-13(15)22/h2-3,6-8,10H,4-5,9,23H2,1H3,(H,24,29)(H,30,31)(H,25,26,27)
• InChIKey: KNIKHAUILXLEAQ-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.32
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-methylcarbamic acid?

The IUPAC name of [2-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-methylcarbamic acid (CID 69100810) is [2-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-methylcarbamic acid.

What is the SMILES notation for [2-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-methylcarbamic acid?

The canonical SMILES for [2-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-methylcarbamic acid is CN(CC(=O)NCCOc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1N)C(=O)O.

What is the InChIKey of [2-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-methylcarbamic acid?

The InChIKey is KNIKHAUILXLEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN6O4/c1-28(20(30)31)9-18(29)24-4-5-32-17-8-16-12(7-14(17)23)19(26-10-25-16)27-15-3-2-11(21)6-13(15)22/h2-3,6-8,10H,4-5,9,23H2,1H3,(H,24,29)(H,30,31)(H,25,26,27).

What are the key properties of [2-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-methylcarbamic acid?

[2-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-methylcarbamic acid has a molecular weight of 507.32 g/mol, XLogP of 2.96, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-methylcarbamic acid is sourced from PubChem (CID 69100810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).