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

C25H21Br2N5O5 — CID 126290571

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

6-bromo-3-[[3-bromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one (PubChem CID 126290571) has the molecular formula C25H21Br2N5O5 and a molecular weight of 631.28 g/mol. Its IUPAC name is 6-bromo-3-[[3-bromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[3-bromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
• PubChem CID: 126290571
• Molecular Formula: C25H21Br2N5O5
• Molecular Weight: 631.28 g/mol
• Exact Mass: 628.99
• IUPAC Name: 6-bromo-3-[[3-bromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
• SMILES: COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C25H21Br2N5O5/c1-25(2,3)24-30-19-7-5-15(26)11-17(19)23(33)31(24)29-12-14-9-18(27)22(20(10-14)36-4)37-21-8-6-16(13-28-21)32(34)35/h5-13H,1-4H3
• InChIKey: SWHSDJODIFEBCQ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 121.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.28
LogP ≤ 5	6.21
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-bromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[3-bromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one (CID 126290571) is 6-bromo-3-[[3-bromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one.

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

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

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

The InChIKey is SWHSDJODIFEBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Br2N5O5/c1-25(2,3)24-30-19-7-5-15(26)11-17(19)23(33)31(24)29-12-14-9-18(27)22(20(10-14)36-4)37-21-8-6-16(13-28-21)32(34)35/h5-13H,1-4H3.

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

6-bromo-3-[[3-bromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one has a molecular weight of 631.28 g/mol, XLogP of 6.21, 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-bromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one is sourced from PubChem (CID 126290571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).