6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one

C24H24BrN5O — CID 126319305

About 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one

6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one (PubChem CID 126319305) has the molecular formula C24H24BrN5O and a molecular weight of 478.39 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one
• PubChem CID: 126319305
• Molecular Formula: C24H24BrN5O
• Molecular Weight: 478.39 g/mol
• Exact Mass: 477.12
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cccnc2)c1C
• InChI: InChI=1S/C24H24BrN5O/c1-5-15(2)23-28-22-9-8-19(25)12-21(22)24(31)30(23)27-13-18-11-16(3)29(17(18)4)20-7-6-10-26-14-20/h6-15H,5H2,1-4H3/t15-/m1/s1
• InChIKey: HTYDVDNCGTXBOI-OAHLLOKOSA-N
• XLogP: 5.36
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.39
LogP ≤ 5	5.36
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-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one (CID 126319305) is 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cccnc2)c1C.

What is the InChIKey of 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one?

The InChIKey is HTYDVDNCGTXBOI-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H24BrN5O/c1-5-15(2)23-28-22-9-8-19(25)12-21(22)24(31)30(23)27-13-18-11-16(3)29(17(18)4)20-7-6-10-26-14-20/h6-15H,5H2,1-4H3/t15-/m1/s1.

What are the key properties of 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one?

6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one has a molecular weight of 478.39 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126319305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).