6-bromo-2-[(2S)-butan-2-yl]-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one

C23H24BrFN4O — CID 126330536

About 6-bromo-2-[(2S)-butan-2-yl]-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-[(2S)-butan-2-yl]-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126330536) has the molecular formula C23H24BrFN4O and a molecular weight of 471.37 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126330536
• Molecular Formula: C23H24BrFN4O
• Molecular Weight: 471.37 g/mol
• Exact Mass: 470.11
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1F
• InChI: InChI=1S/C23H24BrFN4O/c1-3-15(2)22-27-21-9-7-17(24)12-19(21)23(30)29(22)26-14-16-6-8-18(13-20(16)25)28-10-4-5-11-28/h6-9,12-15H,3-5,10-11H2,1-2H3/t15-/m0/s1
• InChIKey: SIKVGVDARUOPCI-HNNXBMFYSA-N
• XLogP: 5.29
• TPSA: 50.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.37
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one (CID 126330536) is 6-bromo-2-[(2S)-butan-2-yl]-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2S)-butan-2-yl]-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1F.

What is the InChIKey of 6-bromo-2-[(2S)-butan-2-yl]-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one?

The InChIKey is SIKVGVDARUOPCI-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24BrFN4O/c1-3-15(2)22-27-21-9-7-17(24)12-19(21)23(30)29(22)26-14-16-6-8-18(13-20(16)25)28-10-4-5-11-28/h6-9,12-15H,3-5,10-11H2,1-2H3/t15-/m0/s1.

What are the key properties of 6-bromo-2-[(2S)-butan-2-yl]-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one?

6-bromo-2-[(2S)-butan-2-yl]-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 471.37 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2S)-butan-2-yl]-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126330536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).