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

C28H25Br2N5O5 — CID 126310182

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

2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126310182) has the molecular formula C28H25Br2N5O5 and a molecular weight of 671.35 g/mol. Its IUPAC name is 2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126310182
• Molecular Formula: C28H25Br2N5O5
• Molecular Weight: 671.35 g/mol
• Exact Mass: 669.02
• IUPAC Name: 2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)c(Br)c1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C28H25Br2N5O5/c1-2-39-22-14-18(24(29)25(30)26(22)40-23-13-12-19(16-31-23)35(37)38)15-32-34-27(17-8-4-3-5-9-17)33-21-11-7-6-10-20(21)28(34)36/h6-7,10-17H,2-5,8-9H2,1H3
• InChIKey: IZGYWGUHLZUMGV-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 121.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.35
LogP ≤ 5	7.35
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 2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one (CID 126310182) is 2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)c(Br)c1Oc1ccc([N+](=O)[O-])cn1.

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

The InChIKey is IZGYWGUHLZUMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Br2N5O5/c1-2-39-22-14-18(24(29)25(30)26(22)40-23-13-12-19(16-31-23)35(37)38)15-32-34-27(17-8-4-3-5-9-17)33-21-11-7-6-10-20(21)28(34)36/h6-7,10-17H,2-5,8-9H2,1H3.

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

2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 671.35 g/mol, XLogP of 7.35, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126310182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).