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MFCD17167202 molecular structure
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2-(6-chloropyridin-3-yl)-6-methyl-3,4-dihydropyrimidin-4-one

ChemBase ID: 270081
Molecular Formular: C10H8ClN3O
Molecular Mass: 221.64302
Monoisotopic Mass: 221.03558957
SMILES and InChIs

SMILES:
c1([nH]c(=O)cc(n1)C)c1cnc(cc1)Cl
Canonical SMILES:
Clc1ccc(cn1)c1nc(C)cc(=O)[nH]1
InChI:
InChI=1S/C10H8ClN3O/c1-6-4-9(15)14-10(13-6)7-2-3-8(11)12-5-7/h2-5H,1H3,(H,13,14,15)
InChIKey:
OEOXJFRUFQEDQI-UHFFFAOYSA-N

Cite this record

CBID:270081 http://www.chembase.cn/molecule-270081.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(6-chloropyridin-3-yl)-6-methyl-3,4-dihydropyrimidin-4-one
IUPAC Traditional name
2-(6-chloropyridin-3-yl)-6-methyl-3H-pyrimidin-4-one
Synonyms
2-(6-chloropyridin-3-yl)-6-methyl-3,4-dihydropyrimidin-4-one
MDL Number
MFCD17167202
PubChem SID
164325991
PubChem CID
50987708

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-68772 external link Add to cart Please log in.
Data Source Data ID
PubChem 50987708 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.071978  H Acceptors
H Donor LogD (pH = 5.5) 1.1537108 
LogD (pH = 7.4) 1.1536307  Log P 1.1537126 
Molar Refractivity 59.5485 cm3 Polarizability 21.561007 Å3
Polar Surface Area 54.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.695 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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