6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one

C25H21Br2N3O4 — CID 126311347

About 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126311347) has the molecular formula C25H21Br2N3O4 and a molecular weight of 587.27 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
• PubChem CID: 126311347
• Molecular Formula: C25H21Br2N3O4
• Molecular Weight: 587.27 g/mol
• Exact Mass: 584.99
• IUPAC Name: 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
• SMILES: COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C25H21Br2N3O4/c1-15-29-21-9-8-19(27)12-20(21)25(31)30(15)28-13-17-10-22(32-2)24(23(11-17)33-3)34-14-16-4-6-18(26)7-5-16/h4-13H,14H2,1-3H3
• InChIKey: MGLZDGIYKZQOAE-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.27
LogP ≤ 5	5.71
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-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126311347) is 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one is COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1ccc(Br)cc1.

What is the InChIKey of 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one?

The InChIKey is MGLZDGIYKZQOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Br2N3O4/c1-15-29-21-9-8-19(27)12-20(21)25(31)30(15)28-13-17-10-22(32-2)24(23(11-17)33-3)34-14-16-4-6-18(26)7-5-16/h4-13H,14H2,1-3H3.

What are the key properties of 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one?

6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 587.27 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126311347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).