6-bromo-3-[[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one

C29H24BrN3O4 — CID 126284670

About 6-bromo-3-[[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126284670) has the molecular formula C29H24BrN3O4 and a molecular weight of 558.43 g/mol. Its IUPAC name is 6-bromo-3-[[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
• PubChem CID: 126284670
• Molecular Formula: C29H24BrN3O4
• Molecular Weight: 558.43 g/mol
• Exact Mass: 557.10
• IUPAC Name: 6-bromo-3-[[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
• SMILES: COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C29H24BrN3O4/c1-18-32-25-12-11-22(30)15-24(25)29(34)33(18)31-16-19-13-26(35-2)28(27(14-19)36-3)37-17-21-9-6-8-20-7-4-5-10-23(20)21/h4-16H,17H2,1-3H3
• InChIKey: FGCZCCIHDPHFSQ-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.43
LogP ≤ 5	6.10
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 6-bromo-3-[[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126284670) is 6-bromo-3-[[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one is COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1cccc2ccccc12.

What is the InChIKey of 6-bromo-3-[[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one?

The InChIKey is FGCZCCIHDPHFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrN3O4/c1-18-32-25-12-11-22(30)15-24(25)29(34)33(18)31-16-19-13-26(35-2)28(27(14-19)36-3)37-17-21-9-6-8-20-7-4-5-10-23(20)21/h4-16H,17H2,1-3H3.

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

6-bromo-3-[[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 558.43 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126284670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).