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

C26H21BrCl3N3O2 — CID 126311492

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

6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126311492) has the molecular formula C26H21BrCl3N3O2 and a molecular weight of 593.74 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126311492
• Molecular Formula: C26H21BrCl3N3O2
• Molecular Weight: 593.74 g/mol
• Exact Mass: 590.99
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H21BrCl3N3O2/c1-3-15(2)25-32-23-8-5-18(27)12-20(23)26(34)33(25)31-13-17-11-19(28)6-9-24(17)35-14-16-4-7-21(29)22(30)10-16/h4-13,15H,3,14H2,1-2H3/t15-/m0/s1
• InChIKey: VQUJZCSYPXKLLJ-HNNXBMFYSA-N
• XLogP: 8.09
• 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	593.74
LogP ≤ 5	8.09
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-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126311492) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is VQUJZCSYPXKLLJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H21BrCl3N3O2/c1-3-15(2)25-32-23-8-5-18(27)12-20(23)26(34)33(25)31-13-17-11-19(28)6-9-24(17)35-14-16-4-7-21(29)22(30)10-16/h4-13,15H,3,14H2,1-2H3/t15-/m0/s1.

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

6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 593.74 g/mol, XLogP of 8.09, 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-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126311492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).