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

C21H20Br2ClN3O2 — CID 126324119

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

6-bromo-3-[(3-bromo-5-chloro-4-ethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (PubChem CID 126324119) has the molecular formula C21H20Br2ClN3O2 and a molecular weight of 541.67 g/mol. Its IUPAC name is 6-bromo-3-[(3-bromo-5-chloro-4-ethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[(3-bromo-5-chloro-4-ethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
• PubChem CID: 126324119
• Molecular Formula: C21H20Br2ClN3O2
• Molecular Weight: 541.67 g/mol
• Exact Mass: 538.96
• IUPAC Name: 6-bromo-3-[(3-bromo-5-chloro-4-ethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
• SMILES: CCOc1c(Cl)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1Br
• InChI: InChI=1S/C21H20Br2ClN3O2/c1-4-12(3)20-26-18-7-6-14(22)10-15(18)21(28)27(20)25-11-13-8-16(23)19(29-5-2)17(24)9-13/h6-12H,4-5H2,1-3H3/t12-/m0/s1
• InChIKey: SIIJKZRUZLLXRS-LBPRGKRZSA-N
• XLogP: 6.37
• 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	541.67
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-bromo-3-[(3-bromo-5-chloro-4-ethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (CID 126324119) is 6-bromo-3-[(3-bromo-5-chloro-4-ethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[(3-bromo-5-chloro-4-ethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is CCOc1c(Cl)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1Br.

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

The InChIKey is SIIJKZRUZLLXRS-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20Br2ClN3O2/c1-4-12(3)20-26-18-7-6-14(22)10-15(18)21(28)27(20)25-11-13-8-16(23)19(29-5-2)17(24)9-13/h6-12H,4-5H2,1-3H3/t12-/m0/s1.

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

6-bromo-3-[(3-bromo-5-chloro-4-ethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one has a molecular weight of 541.67 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[(3-bromo-5-chloro-4-ethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is sourced from PubChem (CID 126324119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).