6-bromo-2-[(2R)-butan-2-yl]-3-[(2,3-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one

C25H29BrN4O — CID 126319032

About 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,3-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-[(2R)-butan-2-yl]-3-[(2,3-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126319032) has the molecular formula C25H29BrN4O and a molecular weight of 481.44 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,3-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,3-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126319032
• Molecular Formula: C25H29BrN4O
• Molecular Weight: 481.44 g/mol
• Exact Mass: 480.15
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,3-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)c(C)c1C
• InChI: InChI=1S/C25H29BrN4O/c1-5-16(2)24-28-22-10-9-20(26)14-21(22)25(31)30(24)27-15-19-8-11-23(18(4)17(19)3)29-12-6-7-13-29/h8-11,14-16H,5-7,12-13H2,1-4H3/t16-/m1/s1
• InChIKey: ADXMPASKPLMGQA-MRXNPFEDSA-N
• XLogP: 5.77
• TPSA: 50.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.44
LogP ≤ 5	5.77
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-2-[(2R)-butan-2-yl]-3-[(2,3-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,3-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one (CID 126319032) is 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,3-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,3-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,3-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)c(C)c1C.

What is the InChIKey of 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,3-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one?

The InChIKey is ADXMPASKPLMGQA-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H29BrN4O/c1-5-16(2)24-28-22-10-9-20(26)14-21(22)25(31)30(24)27-15-19-8-11-23(18(4)17(19)3)29-12-6-7-13-29/h8-11,14-16H,5-7,12-13H2,1-4H3/t16-/m1/s1.

What are the key properties of 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,3-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one?

6-bromo-2-[(2R)-butan-2-yl]-3-[(2,3-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 481.44 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,3-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126319032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).