6-bromo-2-butyl-3-[[2,3-dibromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one

C25H20Br3N5O5 — CID 126321647

About 6-bromo-2-butyl-3-[[2,3-dibromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one

6-bromo-2-butyl-3-[[2,3-dibromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126321647) has the molecular formula C25H20Br3N5O5 and a molecular weight of 710.18 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[[2,3-dibromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-butyl-3-[[2,3-dibromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126321647
• Molecular Formula: C25H20Br3N5O5
• Molecular Weight: 710.18 g/mol
• Exact Mass: 706.90
• IUPAC Name: 6-bromo-2-butyl-3-[[2,3-dibromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(Oc2ccc([N+](=O)[O-])cn2)c(Br)c1Br
• InChI: InChI=1S/C25H20Br3N5O5/c1-3-4-5-20-31-18-8-6-15(26)11-17(18)25(34)32(20)30-12-14-10-19(37-2)24(23(28)22(14)27)38-21-9-7-16(13-29-21)33(35)36/h6-13H,3-5H2,1-2H3
• InChIKey: VTVOMMBFYWHULU-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 121.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.18
LogP ≤ 5	7.01
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-2-butyl-3-[[2,3-dibromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-butyl-3-[[2,3-dibromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one (CID 126321647) is 6-bromo-2-butyl-3-[[2,3-dibromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-butyl-3-[[2,3-dibromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(Oc2ccc([N+](=O)[O-])cn2)c(Br)c1Br.

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

The InChIKey is VTVOMMBFYWHULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Br3N5O5/c1-3-4-5-20-31-18-8-6-15(26)11-17(18)25(34)32(20)30-12-14-10-19(37-2)24(23(28)22(14)27)38-21-9-7-16(13-29-21)33(35)36/h6-13H,3-5H2,1-2H3.

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

6-bromo-2-butyl-3-[[2,3-dibromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 710.18 g/mol, XLogP of 7.01, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-butyl-3-[[2,3-dibromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126321647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).