Home Nitriles 4-({4-[(2,4,6-trimethylphenyl)amino]pyrimidin-2-yl}amino)benzonitrile

4-({4-[(2,4,6-trimethylphenyl)amino]pyrimidin-2-yl}amino)benzonitrile

CAS No.:
244767-67-7
Catalog Number:
AG002O9Y
Molecular Formula:
C20H19N5
Molecular Weight:
329.3984
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
≥98%
1 week
United States
$105
- +
5mg
99%
1 week
United States
$182
- +
10mg
99%
1 week
United States
$237
- +
250mg
95%
1 week
United States
$264
- +
Product Description
Catalog Number:
AG002O9Y
Chemical Name:
4-({4-[(2,4,6-trimethylphenyl)amino]pyrimidin-2-yl}amino)benzonitrile
CAS Number:
244767-67-7
Molecular Formula:
C20H19N5
Molecular Weight:
329.3984
MDL Number:
MFCD09833899
IUPAC Name:
4-[[4-(2,4,6-trimethylanilino)pyrimidin-2-yl]amino]benzonitrile
InChI:
InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)
InChI Key:
ILAYIAGXTHKHNT-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)Nc1nccc(n1)Nc1c(C)cc(cc1C)C
UNII:
TCN4MG2VXS
Properties
Complexity:
452  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
329.164g/mol
Formal Charge:
0
Heavy Atom Count:
25  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
329.407g/mol
Monoisotopic Mass:
329.164g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
73.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8  
Literature
Title Journal
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Intravaginal ring delivery of the reverse transcriptase inhibitor TMC 120 as an HIV microbicide. International journal of pharmaceutics 20061115
Potent nonnucleoside reverse transcriptase inhibitors target HIV-1 Gag-Pol. PLoS pathogens 20061101
From 4,5,6,7-tetrahydro-5-methylimidazo[4,5,1-jk](1,4)benzodiazepin-2(1H)-one (TIBO) to etravirine (TMC125): fifteen years of research on non-nucleoside inhibitors of HIV-1 reverse transcriptase. Journal of medicinal chemistry 20050324
In search of a novel anti-HIV drug: multidisciplinary coordination in the discovery of 4-[[4-[[4-[(1E)-2-cyanoethenyl]-2,6-dimethylphenyl]amino]-2- pyrimidinyl]amino]benzonitrile (R278474, rilpivirine). Journal of medicinal chemistry 20050324
TMC125, a novel next-generation nonnucleoside reverse transcriptase inhibitor active against nonnucleoside reverse transcriptase inhibitor-resistant human immunodeficiency virus type 1. Antimicrobial agents and chemotherapy 20041201
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Recent advances in the development of next generation non-nucleoside reverse transcriptase inhibitors. Current topics in medicinal chemistry 20040101
Correlations between factors determining the pharmacokinetics and antiviral activity of HIV-1 non-nucleoside reverse transcriptase inhibitors of the diaryltriazine and diarylpyrimidine classes of compounds. Drugs in R&D 20040101
Evolution of anti-HIV drug candidates. Part 3: Diarylpyrimidine (DAPY) analogues. Bioorganic & medicinal chemistry letters 20010903
Properties