6,8-dibromo-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-phenylquinazolin-4-one

C23H18Br2N4O — CID 42632296

IUPAC6,8-dibromo-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCN(C)c1ccc(/C=N/n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C23H18Br2N4O/c1-28(2)18-10-8-15(9-11-18)14-26-29-22(16-6-4-3-5-7-16)27-21-19(23(29)30)12-17(24)13-20(21)25/h3-14H,1-2H3/b26-14+
InChIKeyPBYNLOBJYUBTFY-VULFUBBASA-N
MW526.23 g/mol
LogP5.54
Rot. Bonds4

About 6,8-dibromo-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-phenylquinazolin-4-one

6,8-dibromo-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 42632296) has the molecular formula C23H18Br2N4O and a molecular weight of 526.23 g/mol. Its IUPAC name is 6,8-dibromo-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name6,8-dibromo-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID42632296
Molecular FormulaC23H18Br2N4O
Molecular Weight526.23 g/mol
Exact Mass523.98
IUPAC Name6,8-dibromo-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCN(C)c1ccc(/C=N/n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C23H18Br2N4O/c1-28(2)18-10-8-15(9-11-18)14-26-29-22(16-6-4-3-5-7-16)27-21-19(23(29)30)12-17(24)13-20(21)25/h3-14H,1-2H3/b26-14+
InChIKeyPBYNLOBJYUBTFY-VULFUBBASA-N
XLogP5.54
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.23
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 6,8-dibromo-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 42632296) is 6,8-dibromo-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 6,8-dibromo-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 6,8-dibromo-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-phenylquinazolin-4-one is CN(C)c1ccc(/C=N/n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1.
What is the InChIKey of 6,8-dibromo-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is PBYNLOBJYUBTFY-VULFUBBASA-N. The full InChI is InChI=1S/C23H18Br2N4O/c1-28(2)18-10-8-15(9-11-18)14-26-29-22(16-6-4-3-5-7-16)27-21-19(23(29)30)12-17(24)13-20(21)25/h3-14H,1-2H3/b26-14+.
What are the key properties of 6,8-dibromo-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-phenylquinazolin-4-one?
6,8-dibromo-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 526.23 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 42632296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).