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

C24H28BrN3O4 — CID 126320755

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

6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126320755) has the molecular formula C24H28BrN3O4 and a molecular weight of 502.41 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
• PubChem CID: 126320755
• Molecular Formula: C24H28BrN3O4
• Molecular Weight: 502.41 g/mol
• Exact Mass: 501.13
• IUPAC Name: 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)CC)c(OC)c1
• InChI: InChI=1S/C24H28BrN3O4/c1-6-8-22-27-19-10-9-17(25)13-18(19)24(29)28(22)26-14-16-11-20(30-4)23(21(12-16)31-5)32-15(3)7-2/h9-15H,6-8H2,1-5H3/t15-/m1/s1
• InChIKey: LVUAONJCIIEWCH-OAHLLOKOSA-N
• XLogP: 5.19
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.41
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-propylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-propylquinazolin-4-one (CID 126320755) is 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-propylquinazolin-4-one.

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

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

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

The InChIKey is LVUAONJCIIEWCH-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H28BrN3O4/c1-6-8-22-27-19-10-9-17(25)13-18(19)24(29)28(22)26-14-16-11-20(30-4)23(21(12-16)31-5)32-15(3)7-2/h9-15H,6-8H2,1-5H3/t15-/m1/s1.

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

6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 502.41 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126320755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).