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137234-87-8 molecular structure
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6-ethyl-5-fluoro-1,4-dihydropyrimidin-4-one

ChemBase ID: 168580
Molecular Formular: C6H7FN2O
Molecular Mass: 142.1309832
Monoisotopic Mass: 142.05424107
SMILES and InChIs

SMILES:
c1nc(=O)c(c([nH]1)CC)F
Canonical SMILES:
CCc1[nH]cnc(=O)c1F
InChI:
InChI=1S/C6H7FN2O/c1-2-4-5(7)6(10)9-3-8-4/h3H,2H2,1H3,(H,8,9,10)
InChIKey:
ZEMRCKIJEFNNCO-UHFFFAOYSA-N

Cite this record

CBID:168580 http://www.chembase.cn/molecule-168580.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-ethyl-5-fluoro-1,4-dihydropyrimidin-4-one
IUPAC Traditional name
6-ethyl-5-fluoro-1H-pyrimidin-4-one
Synonyms
6-Ethyl-5-fluoro-4-hydroxypyrimidine
6-Ethyl-5-fluoropyrimidin-4(1H)-one
6-Ethyl-5-fluoropyrimidin-4(3H)-one
CAS Number
137234-87-8
PubChem SID
162262712
PubChem CID
10909669

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E918015 external link Add to cart
PubChem 10909669 external link
Data Source Data ID Price
TRC
E918015 external link Add to cart Please log in.
Data Source Data ID
PubChem 10909669 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.7313504  H Acceptors
H Donor LogD (pH = 5.5) 0.002723683 
LogD (pH = 7.4) -0.57803214  Log P 0.025252031 
Molar Refractivity 35.2052 cm3 Polarizability 12.567986 Å3
Polar Surface Area 41.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E918015 external link
A pyrimidine derivative used in the preparation of bio-active compounds such as broad-spectrum triazole antifungal agents.

REFERENCES

REFERENCES

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  • • Butters, M. et al.: Org. Proc. Res. Dev., 5, 28 (2001)
  • • Tong, L. et al.: Zhong. Yao., 8, 280 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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