Home > Compound List > Compound details
1142096-06-7 molecular structure
click picture or here to close

4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-bis(2H3)methyl(2H2)benzonitrile

ChemBase ID: 168827
Molecular Formular: C20H15BrN6O
Molecular Mass: 435.2767
Monoisotopic Mass: 434.04907113
SMILES and InChIs

SMILES:
n1c(c(c(nc1Nc1ccc(cc1)C#N)Oc1c(cc(cc1C)C#N)C)Br)N
Canonical SMILES:
N#Cc1ccc(cc1)Nc1nc(N)c(c(n1)Oc1c(C)cc(cc1C)C#N)Br
InChI:
InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
InChIKey:
PYGWGZALEOIKDF-UHFFFAOYSA-N

Cite this record

CBID:168827 http://www.chembase.cn/molecule-168827.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-bis(2H3)methyl(2H2)benzonitrile
IUPAC Traditional name
4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-bis(2H3)methyl(2H2)benzonitrile
Synonyms
4-[[6-Amino-5-bromo-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-(dimethyl)benzonitrile-d8
R 165335-d8
TMC 125-d8
Etravirine-d8
CAS Number
1142096-06-7
PubChem SID
162262959
PubChem CID
57661768

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E937003 external link Add to cart
PubChem 57661768 external link
Data Source Data ID Price
TRC
E937003 external link Add to cart Please log in.
Data Source Data ID
PubChem 57661768 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.491134  H Acceptors
H Donor LogD (pH = 5.5) 5.5185337 
LogD (pH = 7.4) 5.536277  Log P 5.5365114 
Molar Refractivity 111.8711 cm3 Polarizability 40.8811 Å3
Polar Surface Area 120.64 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
262-263°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E937003 external link
A novel labelled HIV reverse transcriptase inhibitor useful in treatment of HIV infection.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Scholler-Gyure, M., et al.: J. Clin. Pharmacol., 48, 322 (2008)
  • • Thakur, A., et al.: Eur. J. Med. Chem., 43, 471 (2008)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle