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MFCD17167238 molecular structure
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2-(6-chloropyridin-3-yl)-6-ethyl-3,4-dihydropyrimidin-4-one

ChemBase ID: 270246
Molecular Formular: C11H10ClN3O
Molecular Mass: 235.6696
Monoisotopic Mass: 235.05123964
SMILES and InChIs

SMILES:
c1([nH]c(=O)cc(n1)CC)c1cnc(cc1)Cl
Canonical SMILES:
CCc1cc(=O)[nH]c(n1)c1ccc(nc1)Cl
InChI:
InChI=1S/C11H10ClN3O/c1-2-8-5-10(16)15-11(14-8)7-3-4-9(12)13-6-7/h3-6H,2H2,1H3,(H,14,15,16)
InChIKey:
KJWIEZHLQZFWCS-UHFFFAOYSA-N

Cite this record

CBID:270246 http://www.chembase.cn/molecule-270246.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(6-chloropyridin-3-yl)-6-ethyl-3,4-dihydropyrimidin-4-one
IUPAC Traditional name
2-(6-chloropyridin-3-yl)-6-ethyl-3H-pyrimidin-4-one
Synonyms
2-(6-chloropyridin-3-yl)-6-ethyl-3,4-dihydropyrimidin-4-one
MDL Number
MFCD17167238
PubChem SID
164326156
PubChem CID
50987843

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69031 external link Add to cart Please log in.
Data Source Data ID
PubChem 50987843 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.070129  H Acceptors
H Donor LogD (pH = 5.5) 1.676233 
LogD (pH = 7.4) 1.6761528  Log P 1.676235 
Molar Refractivity 64.0725 cm3 Polarizability 23.392498 Å3
Polar Surface Area 54.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
208 - 210°C expand Show data source
Hydrophobicity(logP)
1.224 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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