6-bromo-N-[[3-(dimethylamino)phenyl]methylideneamino]-4-phenylquinazolin-2-amine

C23H20BrN5 — CID 126836670

IUPAC6-bromo-N-[[3-(dimethylamino)phenyl]methylideneamino]-4-phenylquinazolin-2-amine
SMILESCN(C)c1cccc(C=NNc2nc(-c3ccccc3)c3cc(Br)ccc3n2)c1
InChIInChI=1S/C23H20BrN5/c1-29(2)19-10-6-7-16(13-19)15-25-28-23-26-21-12-11-18(24)14-20(21)22(27-23)17-8-4-3-5-9-17/h3-15H,1-2H3,(H,26,27,28)
InChIKeyWAUFSABQADPQGA-UHFFFAOYSA-N
MW446.35 g/mol
LogP5.57
Rot. Bonds5

About 6-bromo-N-[[3-(dimethylamino)phenyl]methylideneamino]-4-phenylquinazolin-2-amine

6-bromo-N-[[3-(dimethylamino)phenyl]methylideneamino]-4-phenylquinazolin-2-amine (PubChem CID 126836670) has the molecular formula C23H20BrN5 and a molecular weight of 446.35 g/mol. Its IUPAC name is 6-bromo-N-[[3-(dimethylamino)phenyl]methylideneamino]-4-phenylquinazolin-2-amine.

Molecular Properties

Compound Name6-bromo-N-[[3-(dimethylamino)phenyl]methylideneamino]-4-phenylquinazolin-2-amine
PubChem CID126836670
Molecular FormulaC23H20BrN5
Molecular Weight446.35 g/mol
Exact Mass445.09
IUPAC Name6-bromo-N-[[3-(dimethylamino)phenyl]methylideneamino]-4-phenylquinazolin-2-amine
SMILESCN(C)c1cccc(C=NNc2nc(-c3ccccc3)c3cc(Br)ccc3n2)c1
InChIInChI=1S/C23H20BrN5/c1-29(2)19-10-6-7-16(13-19)15-25-28-23-26-21-12-11-18(24)14-20(21)22(27-23)17-8-4-3-5-9-17/h3-15H,1-2H3,(H,26,27,28)
InChIKeyWAUFSABQADPQGA-UHFFFAOYSA-N
XLogP5.57
TPSA53.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.35
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[[3-(dimethylamino)phenyl]methylideneamino]-4-phenylquinazolin-2-amine?
The IUPAC name of 6-bromo-N-[[3-(dimethylamino)phenyl]methylideneamino]-4-phenylquinazolin-2-amine (CID 126836670) is 6-bromo-N-[[3-(dimethylamino)phenyl]methylideneamino]-4-phenylquinazolin-2-amine.
What is the SMILES notation for 6-bromo-N-[[3-(dimethylamino)phenyl]methylideneamino]-4-phenylquinazolin-2-amine?
The canonical SMILES for 6-bromo-N-[[3-(dimethylamino)phenyl]methylideneamino]-4-phenylquinazolin-2-amine is CN(C)c1cccc(C=NNc2nc(-c3ccccc3)c3cc(Br)ccc3n2)c1.
What is the InChIKey of 6-bromo-N-[[3-(dimethylamino)phenyl]methylideneamino]-4-phenylquinazolin-2-amine?
The InChIKey is WAUFSABQADPQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN5/c1-29(2)19-10-6-7-16(13-19)15-25-28-23-26-21-12-11-18(24)14-20(21)22(27-23)17-8-4-3-5-9-17/h3-15H,1-2H3,(H,26,27,28).
What are the key properties of 6-bromo-N-[[3-(dimethylamino)phenyl]methylideneamino]-4-phenylquinazolin-2-amine?
6-bromo-N-[[3-(dimethylamino)phenyl]methylideneamino]-4-phenylquinazolin-2-amine has a molecular weight of 446.35 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[[3-(dimethylamino)phenyl]methylideneamino]-4-phenylquinazolin-2-amine is sourced from PubChem (CID 126836670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).