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

C21H13Br2N5O4 — CID 126304933

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

6-bromo-3-[[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126304933) has the molecular formula C21H13Br2N5O4 and a molecular weight of 559.17 g/mol. Its IUPAC name is 6-bromo-3-[[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
• PubChem CID: 126304933
• Molecular Formula: C21H13Br2N5O4
• Molecular Weight: 559.17 g/mol
• Exact Mass: 556.93
• IUPAC Name: 6-bromo-3-[[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
• SMILES: Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C21H13Br2N5O4/c1-12-26-18-5-2-15(23)9-17(18)21(29)27(12)25-10-13-8-14(22)3-6-19(13)32-20-7-4-16(11-24-20)28(30)31/h2-11H,1H3
• InChIKey: XQOPPKMHCRPMLZ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 112.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.17
LogP ≤ 5	5.21
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-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126304933) is 6-bromo-3-[[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1Oc1ccc([N+](=O)[O-])cn1.

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

The InChIKey is XQOPPKMHCRPMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Br2N5O4/c1-12-26-18-5-2-15(23)9-17(18)21(29)27(12)25-10-13-8-14(22)3-6-19(13)32-20-7-4-16(11-24-20)28(30)31/h2-11H,1H3.

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

6-bromo-3-[[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 559.17 g/mol, XLogP of 5.21, 5 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-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126304933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).