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85826-33-1 molecular structure
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4,6-dichloro-2-methyl-5-(prop-2-en-1-yl)pyrimidine

ChemBase ID: 54902
Molecular Formular: C8H8Cl2N2
Molecular Mass: 203.06852
Monoisotopic Mass: 202.00645363
SMILES and InChIs

SMILES:
c1(nc(c(c(n1)Cl)CC=C)Cl)C
Canonical SMILES:
C=CCc1c(Cl)nc(nc1Cl)C
InChI:
InChI=1S/C8H8Cl2N2/c1-3-4-6-7(9)11-5(2)12-8(6)10/h3H,1,4H2,2H3
InChIKey:
APGYFDQRXYNDHT-UHFFFAOYSA-N

Cite this record

CBID:54902 http://www.chembase.cn/molecule-54902.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,6-dichloro-2-methyl-5-(prop-2-en-1-yl)pyrimidine
IUPAC Traditional name
4,6-dichloro-2-methyl-5-(prop-2-en-1-yl)pyrimidine
Synonyms
5-Allyl-4,6-dichloro-2-methylpyrimidine
CAS Number
85826-33-1
MDL Number
MFCD08361724
PubChem SID
162059665
PubChem CID
13070837

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
059854 external link Add to cart Please log in.
Data Source Data ID
PubChem 13070837 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3520982  LogD (pH = 7.4) 3.3520987 
Log P 3.3520987  Molar Refractivity 53.3662 cm3
Polarizability 19.504982 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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