2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]-N-(4-fluorophenyl)acetamide

C27H22BrClFN5O5 — CID 126324447

About 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]-N-(4-fluorophenyl)acetamide

2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126324447) has the molecular formula C27H22BrClFN5O5 and a molecular weight of 630.86 g/mol. Its IUPAC name is 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126324447
• Molecular Formula: C27H22BrClFN5O5
• Molecular Weight: 630.86 g/mol
• Exact Mass: 629.05
• IUPAC Name: 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C27H22BrClFN5O5/c1-3-15(2)26-33-22-9-4-17(28)11-21(22)27(37)34(26)31-13-16-10-18(29)12-23(35(38)39)25(16)40-14-24(36)32-20-7-5-19(30)6-8-20/h4-13,15H,3,14H2,1-2H3,(H,32,36)/t15-/m0/s1
• InChIKey: VKXAPGUMACQBBA-HNNXBMFYSA-N
• XLogP: 6.27
• TPSA: 128.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.86
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]-N-(4-fluorophenyl)acetamide (CID 126324447) is 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]-N-(4-fluorophenyl)acetamide is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]-N-(4-fluorophenyl)acetamide?

The InChIKey is VKXAPGUMACQBBA-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H22BrClFN5O5/c1-3-15(2)26-33-22-9-4-17(28)11-21(22)27(37)34(26)31-13-16-10-18(29)12-23(35(38)39)25(16)40-14-24(36)32-20-7-5-19(30)6-8-20/h4-13,15H,3,14H2,1-2H3,(H,32,36)/t15-/m0/s1.

What are the key properties of 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]-N-(4-fluorophenyl)acetamide?

2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 630.86 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126324447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).