Home > Compound List > Compound details
7465-66-9 molecular structure
click picture or here to close

1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

ChemBase ID: 39966
Molecular Formular: C6H5N3O2
Molecular Mass: 151.1228
Monoisotopic Mass: 151.03817642
SMILES and InChIs

SMILES:
[nH]1c(=O)n(cc(c1=O)C#N)C
Canonical SMILES:
Cn1cc(C#N)c(=O)[nH]c1=O
InChI:
InChI=1S/C6H5N3O2/c1-9-3-4(2-7)5(10)8-6(9)11/h3H,1H3,(H,8,10,11)
InChIKey:
YTJSNMJWGAJURT-UHFFFAOYSA-N

Cite this record

CBID:39966 http://www.chembase.cn/molecule-39966.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
IUPAC Traditional name
1-methyl-2,4-dioxo-3H-pyrimidine-5-carbonitrile
Synonyms
1-Methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile
1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CAS Number
7465-66-9
MDL Number
MFCD00172902
PubChem SID
161003273
PubChem CID
235106

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 235106 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.2155023  H Acceptors
H Donor LogD (pH = 5.5) -2.7435834 
LogD (pH = 7.4) -2.7624547  Log P -0.8197563 
Molar Refractivity 35.9196 cm3 Polarizability 13.213677 Å3
Polar Surface Area 73.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
239 - 241°C expand Show data source
267 - 270 °C expand Show data source
267-270°C expand Show data source
Hydrophobicity(logP)
-0.987 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
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