6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

C26H20Br3Cl2N3O2 — CID 126328074

About 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126328074) has the molecular formula C26H20Br3Cl2N3O2 and a molecular weight of 717.08 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126328074
• Molecular Formula: C26H20Br3Cl2N3O2
• Molecular Weight: 717.08 g/mol
• Exact Mass: 712.85
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1
• InChI: InChI=1S/C26H20Br3Cl2N3O2/c1-3-14(2)25-33-23-7-5-17(27)11-18(23)26(35)34(25)32-12-16-8-19(28)24(20(29)9-16)36-13-15-4-6-21(30)22(31)10-15/h4-12,14H,3,13H2,1-2H3/t14-/m1/s1
• InChIKey: IDNABXJLHJDHFN-CQSZACIVSA-N
• XLogP: 8.97
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.08
LogP ≤ 5	8.97
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-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126328074) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1.

What is the InChIKey of 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The InChIKey is IDNABXJLHJDHFN-CQSZACIVSA-N. The full InChI is InChI=1S/C26H20Br3Cl2N3O2/c1-3-14(2)25-33-23-7-5-17(27)11-18(23)26(35)34(25)32-12-16-8-19(28)24(20(29)9-16)36-13-15-4-6-21(30)22(31)10-15/h4-12,14H,3,13H2,1-2H3/t14-/m1/s1.

What are the key properties of 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 717.08 g/mol, XLogP of 8.97, 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-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126328074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).