2-amino-4,5-dibenzyl-6H-quinazoline-5-carbaldehyde

C23H21N3O — CID 174611930

IUPAC2-amino-4,5-dibenzyl-6H-quinazoline-5-carbaldehyde
SMILESNc1nc2c(c(Cc3ccccc3)n1)C(C=O)(Cc1ccccc1)CC=C2
InChIInChI=1S/C23H21N3O/c24-22-25-19-12-7-13-23(16-27,15-18-10-5-2-6-11-18)21(19)20(26-22)14-17-8-3-1-4-9-17/h1-12,16H,13-15H2,(H2,24,25,26)
InChIKeyWTHQMMNGBVXICQ-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.75
Rot. Bonds5

About 2-amino-4,5-dibenzyl-6H-quinazoline-5-carbaldehyde

2-amino-4,5-dibenzyl-6H-quinazoline-5-carbaldehyde (PubChem CID 174611930) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-amino-4,5-dibenzyl-6H-quinazoline-5-carbaldehyde.

Molecular Properties

Compound Name2-amino-4,5-dibenzyl-6H-quinazoline-5-carbaldehyde
PubChem CID174611930
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name2-amino-4,5-dibenzyl-6H-quinazoline-5-carbaldehyde
SMILESNc1nc2c(c(Cc3ccccc3)n1)C(C=O)(Cc1ccccc1)CC=C2
InChIInChI=1S/C23H21N3O/c24-22-25-19-12-7-13-23(16-27,15-18-10-5-2-6-11-18)21(19)20(26-22)14-17-8-3-1-4-9-17/h1-12,16H,13-15H2,(H2,24,25,26)
InChIKeyWTHQMMNGBVXICQ-UHFFFAOYSA-N
XLogP3.75
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dibenzyl-6H-quinazoline-5-carbaldehyde?
The IUPAC name of 2-amino-4,5-dibenzyl-6H-quinazoline-5-carbaldehyde (CID 174611930) is 2-amino-4,5-dibenzyl-6H-quinazoline-5-carbaldehyde.
What is the SMILES notation for 2-amino-4,5-dibenzyl-6H-quinazoline-5-carbaldehyde?
The canonical SMILES for 2-amino-4,5-dibenzyl-6H-quinazoline-5-carbaldehyde is Nc1nc2c(c(Cc3ccccc3)n1)C(C=O)(Cc1ccccc1)CC=C2.
What is the InChIKey of 2-amino-4,5-dibenzyl-6H-quinazoline-5-carbaldehyde?
The InChIKey is WTHQMMNGBVXICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O/c24-22-25-19-12-7-13-23(16-27,15-18-10-5-2-6-11-18)21(19)20(26-22)14-17-8-3-1-4-9-17/h1-12,16H,13-15H2,(H2,24,25,26).
What are the key properties of 2-amino-4,5-dibenzyl-6H-quinazoline-5-carbaldehyde?
2-amino-4,5-dibenzyl-6H-quinazoline-5-carbaldehyde has a molecular weight of 355.44 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-dibenzyl-6H-quinazoline-5-carbaldehyde is sourced from PubChem (CID 174611930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).