N-[4-Chloro-3-(trifluoromethyl)phenyl]-N'-[[3-(4-fluorophenyl)-3,4-dihydro-4-oxo-2-quinazolinyl]methyl]urea

Base Information

• Chemical Name: N-[4-Chloro-3-(trifluoromethyl)phenyl]-N'-[[3-(4-fluorophenyl)-3,4-dihydro-4-oxo-2-quinazolinyl]methyl]urea
• CAS No.: 330796-24-2
• Molecular Formula: C23H15 Cl F4 N4 O2
• Molecular Weight: 490.844
• DSSTox Substance ID: DTXSID70432738
• Wikidata: Q82246845
• ChEMBL ID: CHEMBL270928
• Mol file: 330796-24-2.mol

Synonyms:330796-24-2;N-[4-Chloro-3-(trifluoromethyl)phenyl]-N'-[[3-(4-fluorophenyl)-3,4-dihydro-4-oxo-2-quinazolinyl]methyl]urea;Hedgehog IN-1;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]urea;Hedgehog-IN-7d;Hedgehog Antagonist VII;CHEMBL270928;SCHEMBL1483882;DTXSID70432738;-4-oxo-2-quinazolinyl]methyl]urea;AKOS015891430;NCGC00388375-02;FT-0664996;Hedgehog Antagonist VIII - CAS 330796-24-2;J-019011;N-[4-Chloro-3-(trifluoromethyl)phenyl]-N'-[[3-(4-fluorophenyl)-3,4-dihydro;1-(4-Chloro-3-trifluoromethyl-phenyl)-3-[3-(4-fluoro-phenyl)-4-oxo-3,4-dihydro-quinazolin-2-ylmethyl]-urea;1-(4-Chloro-3-trifluoromethyl-phenyl)-3-[3-(4-fluoro-phenyl)4-oxo-3,4-dihydro-quinazolin-2-ylmethyl]-urea;N-[4-Chloro-3-(trifluoromethyl)phenyl]-N'-{[3-(4-fluorophenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]methyl}urea

Chemical Property of N-[4-Chloro-3-(trifluoromethyl)phenyl]-N'-[[3-(4-fluorophenyl)-3,4-dihydro-4-oxo-2-quinazolinyl]methyl]urea

Chemical Property:

• Refractive Index: 1.623
• PKA: 12.17±0.46(Predicted)
• PSA: 79.51000
• Density: 1.469g/cm³
• LogP: 5.79610
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 490.0819661
• Heavy Atom Count: 34
• Complexity: 787

Purity/Quality:

99% ^*data from raw suppliers

N-[4-Chloro-3-(trifluoromethyl)phenyl]-N’-[[3-(4-fluorophenyl)-3,4-dihydro-4-oxo-2-quinazolinyl]methyl]urea ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=O)N(C(=N2)CNC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)C4=CC=C(C=C4)F
• Uses: A potent modulator of Hedgehog (Hh) protein function; a nanomolar Hh antagonist.

Technology Process of N-[4-Chloro-3-(trifluoromethyl)phenyl]-N'-[[3-(4-fluorophenyl)-3,4-dihydro-4-oxo-2-quinazolinyl]methyl]urea

There total 6 articles about N-[4-Chloro-3-(trifluoromethyl)phenyl]-N'-[[3-(4-fluorophenyl)-3,4-dihydro-4-oxo-2-quinazolinyl]methyl]urea which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

2-aminomethyl-3-(4-fluoro-phenyl)-3H-quinazolin-4-one (330796-23-1) + 4-chloro-3-(trifluoromethyl)phenyl isocyanate (327-78-6) → 1-(4-chloro-3-trifluoromethylphenyl)-3-[3-(4-fluorophenyl)-4-oxo-3,4-dihydroquinazolin-2-ylmethyl]urea (330796-24-2)

Guidance literature:

In dichloromethane; at 20 ℃;

DOI:10.1021/jm070694n

Reference yield: 98.0%

2-aminomethyl-3-(4-fluoro-phenyl)-3H-quinazolin-4-one (330796-23-1) + 1-isocyanato-3-trifluoromethyl-benzene (329-01-1) → 1-(4-chloro-3-trifluoromethylphenyl)-3-[3-(4-fluorophenyl)-4-oxo-3,4-dihydroquinazolin-2-ylmethyl]urea (330796-24-2)

Guidance literature:

In chloroform;

Reference yield:

2-(2-benzyloxycarbonylamino-acetylamino)-benzoic acid methyl ester (133010-41-0) → 1-(4-chloro-3-trifluoromethylphenyl)-3-[3-(4-fluorophenyl)-4-oxo-3,4-dihydroquinazolin-2-ylmethyl]urea (330796-24-2)

Guidance literature:

Multi-step reaction with 4 steps

1.1: lithium hydroxide; water / 1,4-dioxane

2.1: 1,1'-carbonyldiimidazole / tetrahydrofuran / 2 h

2.2: 75 °C

3.1: palladium 10% on activated carbon; hydrogen / methanol

4.1: chloroform

With palladium 10% on activated carbon; water; hydrogen; 1,1'-carbonyldiimidazole; lithium hydroxide; In tetrahydrofuran; 1,4-dioxane; methanol; chloroform;

upstream raw materials:

2-aminomethyl-3-(4-fluoro-phenyl)-3H-quinazolin-4-one

1-isocyanato-3-trifluoromethyl-benzene

4-chloro-3-(trifluoromethyl)phenyl isocyanate

2-carbomethoxyaniline

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