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

C26H22BrCl2N3O2 — CID 126334339

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

6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126334339) has the molecular formula C26H22BrCl2N3O2 and a molecular weight of 559.29 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126334339
• Molecular Formula: C26H22BrCl2N3O2
• Molecular Weight: 559.29 g/mol
• Exact Mass: 557.03
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H22BrCl2N3O2/c1-3-16(2)25-31-23-11-9-19(27)13-20(23)26(33)32(25)30-14-18-6-4-5-7-24(18)34-15-17-8-10-21(28)22(29)12-17/h4-14,16H,3,15H2,1-2H3/t16-/m0/s1
• InChIKey: ZWDHUWSRRSWJNC-INIZCTEOSA-N
• XLogP: 7.44
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.29
LogP ≤ 5	7.44
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-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126334339) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is ZWDHUWSRRSWJNC-INIZCTEOSA-N. The full InChI is InChI=1S/C26H22BrCl2N3O2/c1-3-16(2)25-31-23-11-9-19(27)13-20(23)26(33)32(25)30-14-18-6-4-5-7-24(18)34-15-17-8-10-21(28)22(29)12-17/h4-14,16H,3,15H2,1-2H3/t16-/m0/s1.

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

6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 559.29 g/mol, XLogP of 7.44, 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-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126334339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).