Home > Compound List > Compound details
126865-37-0 molecular structure
click picture or here to close

2-amino-4-(2-hydroxyethoxy)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile

ChemBase ID: 39963
Molecular Formular: C7H8N4O3
Molecular Mass: 196.16342
Monoisotopic Mass: 196.05964014
SMILES and InChIs

SMILES:
n1c(c(c(=O)[nH]c1N)C#N)OCCO
Canonical SMILES:
Nc1nc(OCCO)c(c(=O)[nH]1)C#N
InChI:
InChI=1S/C7H8N4O3/c8-3-4-5(13)10-7(9)11-6(4)14-2-1-12/h12H,1-2H2,(H3,9,10,11,13)
InChIKey:
LMRYNJIHZGCSKD-UHFFFAOYSA-N

Cite this record

CBID:39963 http://www.chembase.cn/molecule-39963.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-4-(2-hydroxyethoxy)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
IUPAC Traditional name
2-amino-4-(2-hydroxyethoxy)-6-oxo-1H-pyrimidine-5-carbonitrile
Synonyms
2-Amino-4-(2-hydroxyethoxy)-6-oxo-1,6-dihydro-5-pyrimidinecarbonitrile
CAS Number
126865-37-0
MDL Number
MFCD00172358
PubChem SID
161003270
PubChem CID
2766692

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2766692 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.224726  H Acceptors
H Donor LogD (pH = 5.5) -1.422531 
LogD (pH = 7.4) -1.7439494  Log P -1.4148972 
Molar Refractivity 55.5241 cm3 Polarizability 17.087212 Å3
Polar Surface Area 120.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
278 - 280 °C expand Show data source
278-280°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