6-bromo-3-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one

C23H25BrN4O — CID 126284634

About 6-bromo-3-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126284634) has the molecular formula C23H25BrN4O and a molecular weight of 453.38 g/mol. Its IUPAC name is 6-bromo-3-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
• PubChem CID: 126284634
• Molecular Formula: C23H25BrN4O
• Molecular Weight: 453.38 g/mol
• Exact Mass: 452.12
• IUPAC Name: 6-bromo-3-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
• SMILES: Cc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1N1CCCC1
• InChI: InChI=1S/C23H25BrN4O/c1-15(2)22-26-20-8-7-18(24)13-19(20)23(29)28(22)25-14-17-6-9-21(16(3)12-17)27-10-4-5-11-27/h6-9,12-15H,4-5,10-11H2,1-3H3
• InChIKey: FNYUAXYRGIKUQB-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 50.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.38
LogP ≤ 5	5.07
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-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126284634) is 6-bromo-3-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one is Cc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1N1CCCC1.

What is the InChIKey of 6-bromo-3-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?

The InChIKey is FNYUAXYRGIKUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O/c1-15(2)22-26-20-8-7-18(24)13-19(20)23(29)28(22)25-14-17-6-9-21(16(3)12-17)27-10-4-5-11-27/h6-9,12-15H,4-5,10-11H2,1-3H3.

What are the key properties of 6-bromo-3-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?

6-bromo-3-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 453.38 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126284634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).