3-[[3-bromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione

C21H14BrN5O6 — CID 126347618

About 3-[[3-bromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione

3-[[3-bromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 126347618) has the molecular formula C21H14BrN5O6 and a molecular weight of 512.28 g/mol. Its IUPAC name is 3-[[3-bromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 3-[[3-bromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
• PubChem CID: 126347618
• Molecular Formula: C21H14BrN5O6
• Molecular Weight: 512.28 g/mol
• Exact Mass: 511.01
• IUPAC Name: 3-[[3-bromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
• SMILES: COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Br)c1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C21H14BrN5O6/c1-32-17-9-12(8-15(22)19(17)33-18-7-6-13(11-23-18)27(30)31)10-24-26-20(28)14-4-2-3-5-16(14)25-21(26)29/h2-11H,1H3,(H,25,29)
• InChIKey: FDKFOZRVUZMWLC-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 141.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.28
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
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 3-[[3-bromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?

The IUPAC name of 3-[[3-bromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione (CID 126347618) is 3-[[3-bromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione.

What is the SMILES notation for 3-[[3-bromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?

The canonical SMILES for 3-[[3-bromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione is COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Br)c1Oc1ccc([N+](=O)[O-])cn1.

What is the InChIKey of 3-[[3-bromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?

The InChIKey is FDKFOZRVUZMWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN5O6/c1-32-17-9-12(8-15(22)19(17)33-18-7-6-13(11-23-18)27(30)31)10-24-26-20(28)14-4-2-3-5-16(14)25-21(26)29/h2-11H,1H3,(H,25,29).

What are the key properties of 3-[[3-bromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?

3-[[3-bromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 512.28 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-bromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 126347618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).