3-[[3-bromo-5-nitro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C32H27BrN6O7 — CID 126292892

About 3-[[3-bromo-5-nitro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[3-bromo-5-nitro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126292892) has the molecular formula C32H27BrN6O7 and a molecular weight of 687.51 g/mol. Its IUPAC name is 3-[[3-bromo-5-nitro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-bromo-5-nitro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126292892
• Molecular Formula: C32H27BrN6O7
• Molecular Weight: 687.51 g/mol
• Exact Mass: 686.11
• IUPAC Name: 3-[[3-bromo-5-nitro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)c(Oc3ccc([N+](=O)[O-])cn3)c([N+](=O)[O-])c2)cc1C(C)C
• InChI: InChI=1S/C32H27BrN6O7/c1-5-45-28-12-19(4)24(15-23(28)18(2)3)31-36-26-9-7-6-8-22(26)32(40)37(31)35-16-20-13-25(33)30(27(14-20)39(43)44)46-29-11-10-21(17-34-29)38(41)42/h6-18H,5H2,1-4H3
• InChIKey: ZNEUDMDFMVJZPC-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 164.88 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.51
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 3-[[3-bromo-5-nitro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[3-bromo-5-nitro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126292892) is 3-[[3-bromo-5-nitro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

What is the SMILES notation for 3-[[3-bromo-5-nitro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[[3-bromo-5-nitro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)c(Oc3ccc([N+](=O)[O-])cn3)c([N+](=O)[O-])c2)cc1C(C)C.

What is the InChIKey of 3-[[3-bromo-5-nitro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is ZNEUDMDFMVJZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BrN6O7/c1-5-45-28-12-19(4)24(15-23(28)18(2)3)31-36-26-9-7-6-8-22(26)32(40)37(31)35-16-20-13-25(33)30(27(14-20)39(43)44)46-29-11-10-21(17-34-29)38(41)42/h6-18H,5H2,1-4H3.

What are the key properties of 3-[[3-bromo-5-nitro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[[3-bromo-5-nitro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 687.51 g/mol, XLogP of 7.54, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-bromo-5-nitro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126292892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).