3-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione

C24H19BrN4O6 — CID 126357420

About 3-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione

3-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 126357420) has the molecular formula C24H19BrN4O6 and a molecular weight of 539.34 g/mol. Its IUPAC name is 3-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 3-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
• PubChem CID: 126357420
• Molecular Formula: C24H19BrN4O6
• Molecular Weight: 539.34 g/mol
• Exact Mass: 538.05
• IUPAC Name: 3-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
• SMILES: CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H19BrN4O6/c1-2-34-21-12-16(13-26-28-23(30)18-8-3-4-9-20(18)27-24(28)31)11-19(25)22(21)35-14-15-6-5-7-17(10-15)29(32)33/h3-13H,2,14H2,1H3,(H,27,31)
• InChIKey: YMJMQRXRXSYGSF-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 128.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.34
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
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 3-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?

The IUPAC name of 3-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione (CID 126357420) is 3-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione.

What is the SMILES notation for 3-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?

The canonical SMILES for 3-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione is CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?

The InChIKey is YMJMQRXRXSYGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN4O6/c1-2-34-21-12-16(13-26-28-23(30)18-8-3-4-9-20(18)27-24(28)31)11-19(25)22(21)35-14-15-6-5-7-17(10-15)29(32)33/h3-13H,2,14H2,1H3,(H,27,31).

What are the key properties of 3-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?

3-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 539.34 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 126357420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).