6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one

C26H32BrN3O2 — CID 137125819

About 6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 137125819) has the molecular formula C26H32BrN3O2 and a molecular weight of 498.47 g/mol. Its IUPAC name is 6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
• PubChem CID: 137125819
• Molecular Formula: C26H32BrN3O2
• Molecular Weight: 498.47 g/mol
• Exact Mass: 497.17
• IUPAC Name: 6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
• SMILES: CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C26H32BrN3O2/c1-15(2)23-29-21-10-9-17(27)13-18(21)24(32)30(23)28-14-16-11-19(25(3,4)5)22(31)20(12-16)26(6,7)8/h9-15,31H,1-8H3
• InChIKey: PUFIRCSYUARLRT-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 67.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.47
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 137125819) is 6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?

The InChIKey is PUFIRCSYUARLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN3O2/c1-15(2)23-29-21-10-9-17(27)13-18(21)24(32)30(23)28-14-16-11-19(25(3,4)5)22(31)20(12-16)26(6,7)8/h9-15,31H,1-8H3.

What are the key properties of 6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?

6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 498.47 g/mol, XLogP of 6.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 137125819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).