6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one

C28H26Br2ClN3O3 — CID 126308832

About 6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one

6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one (PubChem CID 126308832) has the molecular formula C28H26Br2ClN3O3 and a molecular weight of 647.80 g/mol. Its IUPAC name is 6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
• PubChem CID: 126308832
• Molecular Formula: C28H26Br2ClN3O3
• Molecular Weight: 647.80 g/mol
• Exact Mass: 645.00
• IUPAC Name: 6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
• SMILES: COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C28H26Br2ClN3O3/c1-16-6-8-17(9-7-16)15-37-25-22(36-5)12-18(23(30)24(25)31)14-32-34-26(35)20-13-19(29)10-11-21(20)33-27(34)28(2,3)4/h6-14H,15H2,1-5H3
• InChIKey: DUMYBPPLQROMRE-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.80
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one (CID 126308832) is 6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one is COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCc1ccc(C)cc1.

What is the InChIKey of 6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one?

The InChIKey is DUMYBPPLQROMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Br2ClN3O3/c1-16-6-8-17(9-7-16)15-37-25-22(36-5)12-18(23(30)24(25)31)14-32-34-26(35)20-13-19(29)10-11-21(20)33-27(34)28(2,3)4/h6-14H,15H2,1-5H3.

What are the key properties of 6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one?

6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one has a molecular weight of 647.80 g/mol, XLogP of 7.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one is sourced from PubChem (CID 126308832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).