3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one

C27H24BrN3O4 — CID 126312192

About 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one

3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one (PubChem CID 126312192) has the molecular formula C27H24BrN3O4 and a molecular weight of 534.41 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
• PubChem CID: 126312192
• Molecular Formula: C27H24BrN3O4
• Molecular Weight: 534.41 g/mol
• Exact Mass: 533.10
• IUPAC Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
• SMILES: CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C27H24BrN3O4/c1-27(2,3)26-30-22-10-7-19(28)13-21(22)25(32)31(26)29-14-17-4-8-20(9-5-17)33-15-18-6-11-23-24(12-18)35-16-34-23/h4-14H,15-16H2,1-3H3
• InChIKey: OZPBCZAIOLHARY-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.41
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one?

The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one (CID 126312192) is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one.

What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one?

The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one is CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)cc1.

What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one?

The InChIKey is OZPBCZAIOLHARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrN3O4/c1-27(2,3)26-30-22-10-7-19(28)13-21(22)25(32)31(26)29-14-17-4-8-20(9-5-17)33-15-18-6-11-23-24(12-18)35-16-34-23/h4-14H,15-16H2,1-3H3.

What are the key properties of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one?

3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one has a molecular weight of 534.41 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one is sourced from PubChem (CID 126312192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).