6-bromo-2-[(2S)-butan-2-yl]-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one

C22H20BrI2N3O2 — CID 126323228

About 6-bromo-2-[(2S)-butan-2-yl]-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-[(2S)-butan-2-yl]-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126323228) has the molecular formula C22H20BrI2N3O2 and a molecular weight of 692.13 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126323228
• Molecular Formula: C22H20BrI2N3O2
• Molecular Weight: 692.13 g/mol
• Exact Mass: 690.88
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
• SMILES: C=CCOc1c(I)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1I
• InChI: InChI=1S/C22H20BrI2N3O2/c1-4-8-30-20-17(24)9-14(10-18(20)25)12-26-28-21(13(3)5-2)27-19-7-6-15(23)11-16(19)22(28)29/h4,6-7,9-13H,1,5,8H2,2-3H3/t13-/m0/s1
• InChIKey: NWTCDQBAVJOLMZ-ZDUSSCGKSA-N
• XLogP: 6.33
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.13
LogP ≤ 5	6.33
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one (CID 126323228) is 6-bromo-2-[(2S)-butan-2-yl]-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2S)-butan-2-yl]-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one is C=CCOc1c(I)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1I.

What is the InChIKey of 6-bromo-2-[(2S)-butan-2-yl]-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?

The InChIKey is NWTCDQBAVJOLMZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20BrI2N3O2/c1-4-8-30-20-17(24)9-14(10-18(20)25)12-26-28-21(13(3)5-2)27-19-7-6-15(23)11-16(19)22(28)29/h4,6-7,9-13H,1,5,8H2,2-3H3/t13-/m0/s1.

What are the key properties of 6-bromo-2-[(2S)-butan-2-yl]-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?

6-bromo-2-[(2S)-butan-2-yl]-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 692.13 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2S)-butan-2-yl]-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126323228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).