6-bromo-2-[(2S)-butan-2-yl]-3-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

C26H21BrCl2FN3O2 — CID 126308343

About 6-bromo-2-[(2S)-butan-2-yl]-3-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2S)-butan-2-yl]-3-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126308343) has the molecular formula C26H21BrCl2FN3O2 and a molecular weight of 577.28 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126308343
• Molecular Formula: C26H21BrCl2FN3O2
• Molecular Weight: 577.28 g/mol
• Exact Mass: 575.02
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1
• InChI: InChI=1S/C26H21BrCl2FN3O2/c1-3-15(2)25-32-23-9-6-18(27)12-20(23)26(34)33(25)31-13-17-10-21(28)24(22(29)11-17)35-14-16-4-7-19(30)8-5-16/h4-13,15H,3,14H2,1-2H3/t15-/m0/s1
• InChIKey: HWNIKXQLPDRPJN-HNNXBMFYSA-N
• XLogP: 7.58
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.28
LogP ≤ 5	7.58
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-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126308343) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2S)-butan-2-yl]-3-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1.

What is the InChIKey of 6-bromo-2-[(2S)-butan-2-yl]-3-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The InChIKey is HWNIKXQLPDRPJN-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H21BrCl2FN3O2/c1-3-15(2)25-32-23-9-6-18(27)12-20(23)26(34)33(25)31-13-17-10-21(28)24(22(29)11-17)35-14-16-4-7-19(30)8-5-16/h4-13,15H,3,14H2,1-2H3/t15-/m0/s1.

What are the key properties of 6-bromo-2-[(2S)-butan-2-yl]-3-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

6-bromo-2-[(2S)-butan-2-yl]-3-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 577.28 g/mol, XLogP of 7.58, 7 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-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126308343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).