Home > Compound List > Compound details
75825-49-9 molecular structure
click picture or here to close

2-(diethylamino)pyrimidine-4-carbonitrile

ChemBase ID: 51171
Molecular Formular: C9H12N4
Molecular Mass: 176.21838
Monoisotopic Mass: 176.1061964
SMILES and InChIs

SMILES:
c1(nc(C#N)ccn1)N(CC)CC
Canonical SMILES:
CCN(c1nccc(n1)C#N)CC
InChI:
InChI=1S/C9H12N4/c1-3-13(4-2)9-11-6-5-8(7-10)12-9/h5-6H,3-4H2,1-2H3
InChIKey:
SLDCVYJSQXNFSX-UHFFFAOYSA-N

Cite this record

CBID:51171 http://www.chembase.cn/molecule-51171.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(diethylamino)pyrimidine-4-carbonitrile
IUPAC Traditional name
2-(diethylamino)pyrimidine-4-carbonitrile
Synonyms
2-(Diethylamino)-4-pyrimidinecarbonitrile
CAS Number
75825-49-9
MDL Number
MFCD15202259
PubChem SID
162055934
PubChem CID
12570274

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12570274 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7921274  LogD (pH = 7.4) 1.7921277 
Log P 1.7921277  Molar Refractivity 51.9437 cm3
Polarizability 18.884026 Å3 Polar Surface Area 52.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
50 - 51 °C expand Show data source
50-51°C expand Show data source
Storage Warning
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