6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

C25H28Br2ClN3O3 — CID 126290665

About 6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126290665) has the molecular formula C25H28Br2ClN3O3 and a molecular weight of 613.78 g/mol. Its IUPAC name is 6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
• PubChem CID: 126290665
• Molecular Formula: C25H28Br2ClN3O3
• Molecular Weight: 613.78 g/mol
• Exact Mass: 611.02
• IUPAC Name: 6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(C)(C)C
• InChI: InChI=1S/C25H28Br2ClN3O3/c1-7-33-19-10-15(20(27)21(28)22(19)34-13-25(4,5)6)12-29-31-23(14(2)3)30-18-9-8-16(26)11-17(18)24(31)32/h8-12,14H,7,13H2,1-6H3
• InChIKey: TXKKRFQIXCQDAQ-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.78
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126290665) is 6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(C)(C)C.

What is the InChIKey of 6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The InChIKey is TXKKRFQIXCQDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Br2ClN3O3/c1-7-33-19-10-15(20(27)21(28)22(19)34-13-25(4,5)6)12-29-31-23(14(2)3)30-18-9-8-16(26)11-17(18)24(31)32/h8-12,14H,7,13H2,1-6H3.

What are the key properties of 6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 613.78 g/mol, XLogP of 7.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126290665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).