tert-butyl N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate

C21H20BrClFN5O5 — CID 91012570

About tert-butyl N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate

tert-butyl N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate (PubChem CID 91012570) has the molecular formula C21H20BrClFN5O5 and a molecular weight of 556.78 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate
• PubChem CID: 91012570
• Molecular Formula: C21H20BrClFN5O5
• Molecular Weight: 556.78 g/mol
• Exact Mass: 555.03
• IUPAC Name: tert-butyl N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCOc1cc2ncnc(Nc3ccc(Br)c(Cl)c3F)c2cc1[N+](=O)[O-]
• InChI: InChI=1S/C21H20BrClFN5O5/c1-21(2,3)34-20(30)25-6-7-33-16-9-14-11(8-15(16)29(31)32)19(27-10-26-14)28-13-5-4-12(22)17(23)18(13)24/h4-5,8-10H,6-7H2,1-3H3,(H,25,30)(H,26,27,28)
• InChIKey: NSEJJTOXNDQWNI-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 128.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.78
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate (CID 91012570) is tert-butyl N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate is CC(C)(C)OC(=O)NCCOc1cc2ncnc(Nc3ccc(Br)c(Cl)c3F)c2cc1[N+](=O)[O-].

What is the InChIKey of tert-butyl N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate?

The InChIKey is NSEJJTOXNDQWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClFN5O5/c1-21(2,3)34-20(30)25-6-7-33-16-9-14-11(8-15(16)29(31)32)19(27-10-26-14)28-13-5-4-12(22)17(23)18(13)24/h4-5,8-10H,6-7H2,1-3H3,(H,25,30)(H,26,27,28).

What are the key properties of tert-butyl N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate?

tert-butyl N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate has a molecular weight of 556.78 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate is sourced from PubChem (CID 91012570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).