Home > Compound List > Compound details
338792-66-8 molecular structure
click picture or here to close

2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-ol

ChemBase ID: 41825
Molecular Formular: C7H8F3N3O
Molecular Mass: 207.1531296
Monoisotopic Mass: 207.06194655
SMILES and InChIs

SMILES:
n1c(nc(cc1O)C(F)(F)F)NCC
Canonical SMILES:
CCNc1nc(O)cc(n1)C(F)(F)F
InChI:
InChI=1S/C7H8F3N3O/c1-2-11-6-12-4(7(8,9)10)3-5(14)13-6/h3H,2H2,1H3,(H2,11,12,13,14)
InChIKey:
VHQNYFFWCONHLT-UHFFFAOYSA-N

Cite this record

CBID:41825 http://www.chembase.cn/molecule-41825.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-ol
IUPAC Traditional name
2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-ol
Synonyms
2-(Ethylamino)-4-hydroxy-6-(trifluoromethyl)pyrimidine
2-(Ethylamino)-6-(trifluoromethyl)-4-pyrimidinol
CAS Number
338792-66-8
MDL Number
MFCD00171969
PubChem SID
162046588
PubChem CID
2774312

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2774312 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.800775  H Acceptors
H Donor LogD (pH = 5.5) 2.112696 
LogD (pH = 7.4) 2.1126816  Log P 2.1126986 
Molar Refractivity 45.5068 cm3 Polarizability 15.419842 Å3
Polar Surface Area 58.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
198 - 200 °C expand Show data source
198-200°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle