6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one

C22H20BrClN4O4 — CID 126326148

About 6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one

6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126326148) has the molecular formula C22H20BrClN4O4 and a molecular weight of 519.78 g/mol. Its IUPAC name is 6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
• PubChem CID: 126326148
• Molecular Formula: C22H20BrClN4O4
• Molecular Weight: 519.78 g/mol
• Exact Mass: 518.04
• IUPAC Name: 6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
• SMILES: COc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-]
• InChI: InChI=1S/C22H20BrClN4O4/c1-32-20-14(9-16(24)11-19(20)28(30)31)12-25-27-21(13-5-3-2-4-6-13)26-18-8-7-15(23)10-17(18)22(27)29/h7-13H,2-6H2,1H3
• InChIKey: OMAWXERRRHXSLI-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.78
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126326148) is 6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one is COc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-].

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

The InChIKey is OMAWXERRRHXSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN4O4/c1-32-20-14(9-16(24)11-19(20)28(30)31)12-25-27-21(13-5-3-2-4-6-13)26-18-8-7-15(23)10-17(18)22(27)29/h7-13H,2-6H2,1H3.

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

6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 519.78 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126326148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).