6-bromo-2-[(2R)-butan-2-yl]-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

C26H23BrClN3O2 — CID 126317572

About 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2R)-butan-2-yl]-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126317572) has the molecular formula C26H23BrClN3O2 and a molecular weight of 524.85 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126317572
• Molecular Formula: C26H23BrClN3O2
• Molecular Weight: 524.85 g/mol
• Exact Mass: 523.07
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C26H23BrClN3O2/c1-3-17(2)25-30-24-12-9-20(27)14-23(24)26(32)31(25)29-15-19-5-4-6-22(13-19)33-16-18-7-10-21(28)11-8-18/h4-15,17H,3,16H2,1-2H3/t17-/m1/s1
• InChIKey: ZRWADUZAIDBIIA-QGZVFWFLSA-N
• XLogP: 6.79
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.85
LogP ≤ 5	6.79
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-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126317572) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccc(Cl)cc2)c1.

What is the InChIKey of 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The InChIKey is ZRWADUZAIDBIIA-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H23BrClN3O2/c1-3-17(2)25-30-24-12-9-20(27)14-23(24)26(32)31(25)29-15-19-5-4-6-22(13-19)33-16-18-7-10-21(28)11-8-18/h4-15,17H,3,16H2,1-2H3/t17-/m1/s1.

What are the key properties of 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

6-bromo-2-[(2R)-butan-2-yl]-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 524.85 g/mol, XLogP of 6.79, 7 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-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126317572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).