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951885-37-3 molecular structure
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6-chloro-N,N-diethylpyrimidin-4-amine

ChemBase ID: 48343
Molecular Formular: C8H12ClN3
Molecular Mass: 185.65398
Monoisotopic Mass: 185.07197508
SMILES and InChIs

SMILES:
c1(cc(ncn1)Cl)N(CC)CC
Canonical SMILES:
CCN(c1ncnc(c1)Cl)CC
InChI:
InChI=1S/C8H12ClN3/c1-3-12(4-2)8-5-7(9)10-6-11-8/h5-6H,3-4H2,1-2H3
InChIKey:
RMAAMMALNLYICW-UHFFFAOYSA-N

Cite this record

CBID:48343 http://www.chembase.cn/molecule-48343.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-N,N-diethylpyrimidin-4-amine
IUPAC Traditional name
6-chloro-N,N-diethylpyrimidin-4-amine
Synonyms
N-(6-Chloro-4-pyrimidinyl)-N,N-diethylamine
6-Chloro-N,N-diethylpyrimidin-4-amine
4-Chloro-6-(diethylamino)pyrimidine
CAS Number
951885-37-3
MDL Number
MFCD09800978
PubChem SID
162053106
PubChem CID
26370047

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 26370047 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2891057  LogD (pH = 7.4) 2.2900624 
Log P 2.2900746  Molar Refractivity 52.8277 cm3
Polarizability 18.99086 Å3 Polar Surface Area 29.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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