Home > Compound List > Compound details
4271-96-9 molecular structure
click picture or here to close

1,2-dimethyl-1,4,5,6-tetrahydropyrimidine

ChemBase ID: 76841
Molecular Formular: C6H12N2
Molecular Mass: 112.17288
Monoisotopic Mass: 112.10004839
SMILES and InChIs

SMILES:
N1(C(=NCCC1)C)C
Canonical SMILES:
CC1=NCCCN1C
InChI:
InChI=1S/C6H12N2/c1-6-7-4-3-5-8(6)2/h3-5H2,1-2H3
InChIKey:
ZFDWWDZLRKHULH-UHFFFAOYSA-N

Cite this record

CBID:76841 http://www.chembase.cn/molecule-76841.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-dimethyl-1,4,5,6-tetrahydropyrimidine
IUPAC Traditional name
1,2-dimethyl-5,6-dihydro-4H-pyrimidine
Synonyms
1,2-Dimethyl-1,4,5,6-tetrahydropyrimidine
CAS Number
4271-96-9
MDL Number
MFCD00036056
PubChem SID
162041743
PubChem CID
77953

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 77953 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.7241554  LogD (pH = 7.4) -2.718911 
Log P -0.30876383  Molar Refractivity 34.5075 cm3
Polarizability 12.913929 Å3 Polar Surface Area 15.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source
97% 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