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104711-65-1 molecular structure
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4-chloro-6-methylpyrimidine-2-carbonitrile

ChemBase ID: 804860
Molecular Formular: C6H4ClN3
Molecular Mass: 153.56906
Monoisotopic Mass: 153.00937482
SMILES and InChIs

SMILES:
c1c(nc(nc1C)C#N)Cl
Canonical SMILES:
N#Cc1nc(C)cc(n1)Cl
InChI:
InChI=1S/C6H4ClN3/c1-4-2-5(7)10-6(3-8)9-4/h2H,1H3
InChIKey:
RYWOTJZWYKSEKT-UHFFFAOYSA-N

Cite this record

CBID:804860 http://www.chembase.cn/molecule-804860.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-6-methylpyrimidine-2-carbonitrile
IUPAC Traditional name
4-chloro-6-methylpyrimidine-2-carbonitrile
Synonyms
4-CHLORO-2-CYANO-6-METHYLPYRIMIDINE
CAS Number
104711-65-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O22049 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O22049 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6530368  LogD (pH = 7.4) 1.6530368 
Log P 1.6530368  Molar Refractivity 38.5624 cm3
Polarizability 14.142805 Å3 Polar Surface Area 49.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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