tert-butyl N-[2-[4-(4-chloro-2,5-dimethoxyanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate

C23H26ClN5O7 — CID 91019797

About tert-butyl N-[2-[4-(4-chloro-2,5-dimethoxyanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate

tert-butyl N-[2-[4-(4-chloro-2,5-dimethoxyanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate (PubChem CID 91019797) has the molecular formula C23H26ClN5O7 and a molecular weight of 519.94 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(4-chloro-2,5-dimethoxyanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-(4-chloro-2,5-dimethoxyanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate
• PubChem CID: 91019797
• Molecular Formula: C23H26ClN5O7
• Molecular Weight: 519.94 g/mol
• Exact Mass: 519.15
• IUPAC Name: tert-butyl N-[2-[4-(4-chloro-2,5-dimethoxyanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate
• SMILES: COc1cc(Nc2ncnc3cc(OCCNC(=O)OC(C)(C)C)c([N+](=O)[O-])cc23)c(OC)cc1Cl
• InChI: InChI=1S/C23H26ClN5O7/c1-23(2,3)36-22(30)25-6-7-35-20-10-15-13(8-17(20)29(31)32)21(27-12-26-15)28-16-11-18(33-4)14(24)9-19(16)34-5/h8-12H,6-7H2,1-5H3,(H,25,30)(H,26,27,28)
• InChIKey: ASPJAZOTLUBMBJ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 146.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.94
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-chloro-2,5-dimethoxyanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-(4-chloro-2,5-dimethoxyanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate (CID 91019797) is tert-butyl N-[2-[4-(4-chloro-2,5-dimethoxyanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-(4-chloro-2,5-dimethoxyanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-(4-chloro-2,5-dimethoxyanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate is COc1cc(Nc2ncnc3cc(OCCNC(=O)OC(C)(C)C)c([N+](=O)[O-])cc23)c(OC)cc1Cl.

What is the InChIKey of tert-butyl N-[2-[4-(4-chloro-2,5-dimethoxyanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate?

The InChIKey is ASPJAZOTLUBMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O7/c1-23(2,3)36-22(30)25-6-7-35-20-10-15-13(8-17(20)29(31)32)21(27-12-26-15)28-16-11-18(33-4)14(24)9-19(16)34-5/h8-12H,6-7H2,1-5H3,(H,25,30)(H,26,27,28).

What are the key properties of tert-butyl N-[2-[4-(4-chloro-2,5-dimethoxyanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate?

tert-butyl N-[2-[4-(4-chloro-2,5-dimethoxyanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate has a molecular weight of 519.94 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-(4-chloro-2,5-dimethoxyanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate is sourced from PubChem (CID 91019797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).