3-[(2-bromophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one

C21H16BrN3O — CID 174843474

IUPAC3-[(2-bromophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2ccccc2)N1N=Cc1ccccc1Br
InChIInChI=1S/C21H16BrN3O/c22-18-12-6-4-10-16(18)14-23-25-20(15-8-2-1-3-9-15)24-19-13-7-5-11-17(19)21(25)26/h1-14,20,24H
InChIKeyOOVZCXPECVCAKK-UHFFFAOYSA-N
MW406.28 g/mol
LogP5.05
Rot. Bonds3

About 3-[(2-bromophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one

3-[(2-bromophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one (PubChem CID 174843474) has the molecular formula C21H16BrN3O and a molecular weight of 406.28 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-[(2-bromophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one
PubChem CID174843474
Molecular FormulaC21H16BrN3O
Molecular Weight406.28 g/mol
Exact Mass405.05
IUPAC Name3-[(2-bromophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2ccccc2)N1N=Cc1ccccc1Br
InChIInChI=1S/C21H16BrN3O/c22-18-12-6-4-10-16(18)14-23-25-20(15-8-2-1-3-9-15)24-19-13-7-5-11-17(19)21(25)26/h1-14,20,24H
InChIKeyOOVZCXPECVCAKK-UHFFFAOYSA-N
XLogP5.05
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.28
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[(2-bromophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-[(2-bromophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one (CID 174843474) is 3-[(2-bromophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-[(2-bromophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-[(2-bromophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2NC(c2ccccc2)N1N=Cc1ccccc1Br.
What is the InChIKey of 3-[(2-bromophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one?
The InChIKey is OOVZCXPECVCAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O/c22-18-12-6-4-10-16(18)14-23-25-20(15-8-2-1-3-9-15)24-19-13-7-5-11-17(19)21(25)26/h1-14,20,24H.
What are the key properties of 3-[(2-bromophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one?
3-[(2-bromophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one has a molecular weight of 406.28 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 174843474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).