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MFCD12775394 molecular structure
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4-chloro-2-(2-chlorophenyl)-5,6-dimethylpyrimidine

ChemBase ID: 270054
Molecular Formular: C12H10Cl2N2
Molecular Mass: 253.1272
Monoisotopic Mass: 252.02210369
SMILES and InChIs

SMILES:
c1(nc(c(c(n1)C)C)Cl)c1c(Cl)cccc1
Canonical SMILES:
Clc1ccccc1c1nc(C)c(c(n1)Cl)C
InChI:
InChI=1S/C12H10Cl2N2/c1-7-8(2)15-12(16-11(7)14)9-5-3-4-6-10(9)13/h3-6H,1-2H3
InChIKey:
GQQWQCGGHAWKAF-UHFFFAOYSA-N

Cite this record

CBID:270054 http://www.chembase.cn/molecule-270054.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-(2-chlorophenyl)-5,6-dimethylpyrimidine
IUPAC Traditional name
4-chloro-2-(2-chlorophenyl)-5,6-dimethylpyrimidine
Synonyms
4-chloro-2-(2-chlorophenyl)-5,6-dimethylpyrimidine
MDL Number
MFCD12775394
PubChem SID
164325964
PubChem CID
21939176

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-68727 external link Add to cart Please log in.
Data Source Data ID
PubChem 21939176 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.5203295  LogD (pH = 7.4) 4.5203724 
Log P 4.520373  Molar Refractivity 78.437 cm3
Polarizability 26.156393 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.951 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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