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244767-67-7 | Benzonitrile, 4-[[4-[(2,4,6-trimethylphenyl)amino]-2-pyrimidinyl]amino]-
CAS No: 244767-67-7 Catalog No: AG002O9Y MDL No:MFCD09833899
Product Description
Catalog Number:
AG002O9Y
Chemical Name:
Benzonitrile, 4-[[4-[(2,4,6-trimethylphenyl)amino]-2-pyrimidinyl]amino]-
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
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|---|---|
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| Synthesis, evaluation and structure-activity relationships of triazine dimers as novel antiviral agents. | Bioorganic & medicinal chemistry letters 20121201 |
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| Novel diarylpyridinones, diarylpyridazinones and diarylphthalazinones as potential HIV-1 nonnucleoside reverse transcriptase inhibitors (NNRTIs). | Bioorganic & medicinal chemistry 20111015 |
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| Diarylpyrimidine-dihydrobenzyloxopyrimidine hybrids: new, wide-spectrum anti-HIV-1 agents active at (sub)-nanomolar level. | Journal of medicinal chemistry 20110428 |
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| Pharmacokinetics of 2 dapivirine vaginal microbicide gels and their safety vs. Hydroxyethyl cellulose-based universal placebo gel. | Journal of acquired immune deficiency syndromes (1999) 20101001 |
| Development and validation of a rapid reversed-phase HPLC method for the determination of the non-nucleoside reverse transcriptase inhibitor dapivirine from polymeric nanoparticles. | Journal of pharmaceutical and biomedical analysis 20100605 |
| Segmented polyurethane intravaginal rings for the sustained combined delivery of antiretroviral agents dapivirine and tenofovir. | European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences 20100219 |
| Selective killing of human immunodeficiency virus infected cells by non-nucleoside reverse transcriptase inhibitor-induced activation of HIV protease. | Retrovirology 20100101 |
| Discovery of diarylpyridine derivatives as novel non-nucleoside HIV-1 reverse transcriptase inhibitors. | Bioorganic & medicinal chemistry letters 20090915 |
| Inhibition of human immunodeficiency virus type 1 infection by the candidate microbicide dapivirine, a nonnucleoside reverse transcriptase inhibitor. | Antimicrobial agents and chemotherapy 20090201 |
| 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 |
| A series of diaryltriazines and diarylpyrimidines are highly potent nonnucleoside reverse transcriptase inhibitors with possible applications as microbicides. | Antimicrobial agents and chemotherapy 20041001 |
| Roles of conformational and positional adaptability in structure-based design of TMC125-R165335 (etravirine) and related non-nucleoside reverse transcriptase inhibitors that are highly potent and effective against wild-type and drug-resistant HIV-1 variants. | Journal of medicinal chemistry 20040506 |
| In vitro evaluation of nonnucleoside reverse transcriptase inhibitors UC-781 and TMC120-R147681 as human immunodeficiency virus microbicides. | Antimicrobial agents and chemotherapy 20040101 |
| 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 |
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