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

C27H24Br2N4O5 — CID 126313017

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

6-bromo-3-[[5-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one (PubChem CID 126313017) has the molecular formula C27H24Br2N4O5 and a molecular weight of 644.32 g/mol. Its IUPAC name is 6-bromo-3-[[5-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[5-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
• PubChem CID: 126313017
• Molecular Formula: C27H24Br2N4O5
• Molecular Weight: 644.32 g/mol
• Exact Mass: 642.01
• IUPAC Name: 6-bromo-3-[[5-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
• SMILES: COc1cc(Br)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H24Br2N4O5/c1-27(2,3)26-31-22-10-7-18(28)12-21(22)25(34)32(26)30-14-17-11-19(29)13-23(37-4)24(17)38-15-16-5-8-20(9-6-16)33(35)36/h5-14H,15H2,1-4H3
• InChIKey: SDAIAJJJOGANOI-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.32
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-bromo-3-[[5-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one (CID 126313017) is 6-bromo-3-[[5-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one.

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

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

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

The InChIKey is SDAIAJJJOGANOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Br2N4O5/c1-27(2,3)26-31-22-10-7-18(28)12-21(22)25(34)32(26)30-14-17-11-19(29)13-23(37-4)24(17)38-15-16-5-8-20(9-6-16)33(35)36/h5-14H,15H2,1-4H3.

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

6-bromo-3-[[5-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one has a molecular weight of 644.32 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[5-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one is sourced from PubChem (CID 126313017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).