6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-tert-butylquinazolin-4-one

C23H24BrI2N3O2 — CID 126302328

About 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-tert-butylquinazolin-4-one

6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-tert-butylquinazolin-4-one (PubChem CID 126302328) has the molecular formula C23H24BrI2N3O2 and a molecular weight of 708.18 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-tert-butylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
• PubChem CID: 126302328
• Molecular Formula: C23H24BrI2N3O2
• Molecular Weight: 708.18 g/mol
• Exact Mass: 706.91
• IUPAC Name: 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
• SMILES: CC[C@@H](C)Oc1c(I)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1I
• InChI: InChI=1S/C23H24BrI2N3O2/c1-6-13(2)31-20-17(25)9-14(10-18(20)26)12-27-29-21(30)16-11-15(24)7-8-19(16)28-22(29)23(3,4)5/h7-13H,6H2,1-5H3/t13-/m1/s1
• InChIKey: PWXKRDWIGHYECR-CYBMUJFWSA-N
• XLogP: 6.73
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.18
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-tert-butylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-tert-butylquinazolin-4-one (CID 126302328) is 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-tert-butylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-tert-butylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-tert-butylquinazolin-4-one is CC[C@@H](C)Oc1c(I)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1I.

What is the InChIKey of 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-tert-butylquinazolin-4-one?

The InChIKey is PWXKRDWIGHYECR-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H24BrI2N3O2/c1-6-13(2)31-20-17(25)9-14(10-18(20)26)12-27-29-21(30)16-11-15(24)7-8-19(16)28-22(29)23(3,4)5/h7-13H,6H2,1-5H3/t13-/m1/s1.

What are the key properties of 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-tert-butylquinazolin-4-one?

6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-tert-butylquinazolin-4-one has a molecular weight of 708.18 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-tert-butylquinazolin-4-one is sourced from PubChem (CID 126302328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).