6-bromo-3-[[3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one

C22H15BrClN5O5 — CID 126296248

About 6-bromo-3-[[3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[[3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126296248) has the molecular formula C22H15BrClN5O5 and a molecular weight of 544.75 g/mol. Its IUPAC name is 6-bromo-3-[[3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
• PubChem CID: 126296248
• Molecular Formula: C22H15BrClN5O5
• Molecular Weight: 544.75 g/mol
• Exact Mass: 542.99
• IUPAC Name: 6-bromo-3-[[3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
• SMILES: COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C22H15BrClN5O5/c1-12-27-18-5-3-14(23)9-16(18)22(30)28(12)26-10-13-7-17(24)21(19(8-13)33-2)34-20-6-4-15(11-25-20)29(31)32/h3-11H,1-2H3
• InChIKey: KAFDGVUBILKCKF-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 121.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.75
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[[3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126296248) is 6-bromo-3-[[3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one is COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1Oc1ccc([N+](=O)[O-])cn1.

What is the InChIKey of 6-bromo-3-[[3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?

The InChIKey is KAFDGVUBILKCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrClN5O5/c1-12-27-18-5-3-14(23)9-16(18)22(30)28(12)26-10-13-7-17(24)21(19(8-13)33-2)34-20-6-4-15(11-25-20)29(31)32/h3-11H,1-2H3.

What are the key properties of 6-bromo-3-[[3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?

6-bromo-3-[[3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 544.75 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126296248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).