6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-2-propylquinazolin-4-one

C22H22BrCl2N3O2 — CID 126343424

About 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-2-propylquinazolin-4-one

6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126343424) has the molecular formula C22H22BrCl2N3O2 and a molecular weight of 511.25 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-2-propylquinazolin-4-one
• PubChem CID: 126343424
• Molecular Formula: C22H22BrCl2N3O2
• Molecular Weight: 511.25 g/mol
• Exact Mass: 509.03
• IUPAC Name: 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-2-propylquinazolin-4-one
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)CC)c(Cl)c1
• InChI: InChI=1S/C22H22BrCl2N3O2/c1-4-6-20-27-19-8-7-15(23)11-16(19)22(29)28(20)26-12-14-9-17(24)21(18(25)10-14)30-13(3)5-2/h7-13H,4-6H2,1-3H3/t13-/m0/s1
• InChIKey: XPXKKPAVXURWHU-ZDUSSCGKSA-N
• XLogP: 6.48
• 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	511.25
LogP ≤ 5	6.48
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-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-2-propylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-2-propylquinazolin-4-one (CID 126343424) is 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-2-propylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-2-propylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)CC)c(Cl)c1.

What is the InChIKey of 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-2-propylquinazolin-4-one?

The InChIKey is XPXKKPAVXURWHU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22BrCl2N3O2/c1-4-6-20-27-19-8-7-15(23)11-16(19)22(29)28(20)26-12-14-9-17(24)21(18(25)10-14)30-13(3)5-2/h7-13H,4-6H2,1-3H3/t13-/m0/s1.

What are the key properties of 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-2-propylquinazolin-4-one?

6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 511.25 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126343424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).