6-bromo-3-[(2,3-dibromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one

C22H18Br3N3O3 — CID 126300210

About 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one

6-bromo-3-[(2,3-dibromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one (PubChem CID 126300210) has the molecular formula C22H18Br3N3O3 and a molecular weight of 612.12 g/mol. Its IUPAC name is 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
• PubChem CID: 126300210
• Molecular Formula: C22H18Br3N3O3
• Molecular Weight: 612.12 g/mol
• Exact Mass: 608.89
• IUPAC Name: 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
• SMILES: C#CCOc1c(OCC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)c1Br
• InChI: InChI=1S/C22H18Br3N3O3/c1-4-9-31-21-17(30-6-3)10-13(19(24)20(21)25)12-26-28-18(5-2)27-16-8-7-14(23)11-15(16)22(28)29/h1,7-8,10-12H,5-6,9H2,2-3H3
• InChIKey: KVNGGWYLRDOIBK-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.12
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one (CID 126300210) is 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one is C#CCOc1c(OCC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)c1Br.

What is the InChIKey of 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?

The InChIKey is KVNGGWYLRDOIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Br3N3O3/c1-4-9-31-21-17(30-6-3)10-13(19(24)20(21)25)12-26-28-18(5-2)27-16-8-7-14(23)11-15(16)22(28)29/h1,7-8,10-12H,5-6,9H2,2-3H3.

What are the key properties of 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?

6-bromo-3-[(2,3-dibromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one has a molecular weight of 612.12 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one is sourced from PubChem (CID 126300210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).