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

C27H22Br3N5O5 — CID 126326326

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

6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126326326) has the molecular formula C27H22Br3N5O5 and a molecular weight of 736.22 g/mol. Its IUPAC name is 6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126326326
• Molecular Formula: C27H22Br3N5O5
• Molecular Weight: 736.22 g/mol
• Exact Mass: 732.92
• IUPAC Name: 6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C27H22Br3N5O5/c1-39-21-11-16(23(29)24(30)25(21)40-22-10-8-18(14-31-22)35(37)38)13-32-34-26(15-5-3-2-4-6-15)33-20-9-7-17(28)12-19(20)27(34)36/h7-15H,2-6H2,1H3
• InChIKey: PKXIAUIHOKATJH-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 121.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.22
LogP ≤ 5	7.72
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-cyclohexyl-3-[[2,3-dibromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one (CID 126326326) is 6-bromo-2-cyclohexyl-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-cyclohexyl-3-[[2,3-dibromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1Oc1ccc([N+](=O)[O-])cn1.

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

The InChIKey is PKXIAUIHOKATJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Br3N5O5/c1-39-21-11-16(23(29)24(30)25(21)40-22-10-8-18(14-31-22)35(37)38)13-32-34-26(15-5-3-2-4-6-15)33-20-9-7-17(28)12-19(20)27(34)36/h7-15H,2-6H2,1H3.

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

6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 736.22 g/mol, XLogP of 7.72, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126326326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).