Home > Compound List > Compound details
MFCD19982746 molecular structure
click picture or here to close

1-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonitrile

ChemBase ID: 71964
Molecular Formular: C6H5N3O
Molecular Mass: 135.1234
Monoisotopic Mass: 135.0432618
SMILES and InChIs

SMILES:
c1ncn(c(=O)c1C#N)C
Canonical SMILES:
Cn1cncc(c1=O)C#N
InChI:
InChI=1S/C6H5N3O/c1-9-4-8-3-5(2-7)6(9)10/h3-4H,1H3
InChIKey:
AFEBWVKEOTYSTN-UHFFFAOYSA-N

Cite this record

CBID:71964 http://www.chembase.cn/molecule-71964.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
IUPAC Traditional name
1-methyl-6-oxopyrimidine-5-carbonitrile
Synonyms
1-Methyl-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
1-methyl-6-oxo-1,6-dihydro-5-pyrimidinecarbonitrile
MDL Number
MFCD19982746
PubChem SID
162103835
PubChem CID
56737778

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 56737778 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.5222485  LogD (pH = 7.4) -0.52224797 
Log P -0.52224797  Molar Refractivity 34.8095 cm3
Polarizability 12.64885 Å3 Polar Surface Area 56.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download 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