3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C27H25BrN4O5 — CID 126314801

About 3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126314801) has the molecular formula C27H25BrN4O5 and a molecular weight of 565.42 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126314801
• Molecular Formula: C27H25BrN4O5
• Molecular Weight: 565.42 g/mol
• Exact Mass: 564.10
• IUPAC Name: 3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)c(OC)c([N+](=O)[O-])c2)cc1C(C)C
• InChI: InChI=1S/C27H25BrN4O5/c1-15(2)19-13-20(16(3)10-24(19)36-4)26-30-22-9-7-6-8-18(22)27(33)31(26)29-14-17-11-21(28)25(37-5)23(12-17)32(34)35/h6-15H,1-5H3
• InChIKey: ZNODFJQYVFFQAH-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.42
LogP ≤ 5	6.07
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 3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126314801) is 3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

What is the SMILES notation for 3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)c(OC)c([N+](=O)[O-])c2)cc1C(C)C.

What is the InChIKey of 3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is ZNODFJQYVFFQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN4O5/c1-15(2)19-13-20(16(3)10-24(19)36-4)26-30-22-9-7-6-8-18(22)27(33)31(26)29-14-17-11-21(28)25(37-5)23(12-17)32(34)35/h6-15H,1-5H3.

What are the key properties of 3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 565.42 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126314801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).