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1246818-67-6 molecular structure
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4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-bis(hydroxymethyl)benzonitrile

ChemBase ID: 167787
Molecular Formular: C20H15BrN6O3
Molecular Mass: 467.2755
Monoisotopic Mass: 466.03890037
SMILES and InChIs

SMILES:
n1c(c(c(nc1Nc1ccc(cc1)C#N)Oc1c(cc(cc1CO)C#N)CO)Br)N
Canonical SMILES:
N#Cc1ccc(cc1)Nc1nc(N)c(c(n1)Oc1c(CO)cc(cc1CO)C#N)Br
InChI:
InChI=1S/C20H15BrN6O3/c21-16-18(24)26-20(25-15-3-1-11(7-22)2-4-15)27-19(16)30-17-13(9-28)5-12(8-23)6-14(17)10-29/h1-6,28-29H,9-10H2,(H3,24,25,26,27)
InChIKey:
NMILEPRAYYVRFB-UHFFFAOYSA-N

Cite this record

CBID:167787 http://www.chembase.cn/molecule-167787.html

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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(hydroxymethyl)benzonitrile
IUPAC Traditional name
4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-bis(hydroxymethyl)benzonitrile
Synonyms
4-[[6-Amino-5-bromo-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-bis(hydroxymethyl)benzonitrile
Dihydroxy Etravirine
CAS Number
1246818-67-6
PubChem SID
162261920
PubChem CID
71316232

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D452330 external link Add to cart
PubChem 71316232 external link
Data Source Data ID Price
TRC
D452330 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316232 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.480397  H Acceptors
H Donor LogD (pH = 5.5) 2.9577532 
LogD (pH = 7.4) 2.9747443  Log P 2.974969 
Molar Refractivity 115.4205 cm3 Polarizability 42.208572 Å3
Polar Surface Area 161.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D452330 external link
A metabolite of Etravirine (E937000).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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