6-bromo-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one

C26H21Br2Cl2N3O2 — CID 126329019

About 6-bromo-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one

6-bromo-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one (PubChem CID 126329019) has the molecular formula C26H21Br2Cl2N3O2 and a molecular weight of 638.19 g/mol. Its IUPAC name is 6-bromo-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
• PubChem CID: 126329019
• Molecular Formula: C26H21Br2Cl2N3O2
• Molecular Weight: 638.19 g/mol
• Exact Mass: 634.94
• IUPAC Name: 6-bromo-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(Br)c1
• InChI: InChI=1S/C26H21Br2Cl2N3O2/c1-2-3-4-25-32-23-9-7-18(27)13-19(23)26(34)33(25)31-14-16-6-10-24(20(28)11-16)35-15-17-5-8-21(29)22(30)12-17/h5-14H,2-4,15H2,1H3
• InChIKey: YJSPLQNVRHWMTM-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.19
LogP ≤ 5	8.03
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-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one (CID 126329019) is 6-bromo-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(Br)c1.

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

The InChIKey is YJSPLQNVRHWMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Br2Cl2N3O2/c1-2-3-4-25-32-23-9-7-18(27)13-19(23)26(34)33(25)31-14-16-6-10-24(20(28)11-16)35-15-17-5-8-21(29)22(30)12-17/h5-14H,2-4,15H2,1H3.

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

6-bromo-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one has a molecular weight of 638.19 g/mol, XLogP of 8.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one is sourced from PubChem (CID 126329019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).