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

C22H19Br2N3O2 — CID 126316195

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

6-bromo-3-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (PubChem CID 126316195) has the molecular formula C22H19Br2N3O2 and a molecular weight of 517.22 g/mol. Its IUPAC name is 6-bromo-3-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
• PubChem CID: 126316195
• Molecular Formula: C22H19Br2N3O2
• Molecular Weight: 517.22 g/mol
• Exact Mass: 514.98
• IUPAC Name: 6-bromo-3-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
• SMILES: C#CCOc1ccc(Br)cc1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O
• InChI: InChI=1S/C22H19Br2N3O2/c1-4-10-29-20-9-7-16(23)11-15(20)13-25-27-21(14(3)5-2)26-19-8-6-17(24)12-18(19)22(27)28/h1,6-9,11-14H,5,10H2,2-3H3/t14-/m0/s1
• InChIKey: POLOULILQLBVPH-AWEZNQCLSA-N
• XLogP: 5.33
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.22
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-bromo-3-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (CID 126316195) is 6-bromo-3-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is C#CCOc1ccc(Br)cc1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O.

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

The InChIKey is POLOULILQLBVPH-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19Br2N3O2/c1-4-10-29-20-9-7-16(23)11-15(20)13-25-27-21(14(3)5-2)26-19-8-6-17(24)12-18(19)22(27)28/h1,6-9,11-14H,5,10H2,2-3H3/t14-/m0/s1.

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

6-bromo-3-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one has a molecular weight of 517.22 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is sourced from PubChem (CID 126316195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).