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941717-05-1 molecular structure
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pentafluorophenyl 2-(morpholin-4-yl)pyrimidine-5-carboxylate

ChemBase ID: 97354
Molecular Formular: C15H10F5N3O3
Molecular Mass: 375.250216
Monoisotopic Mass: 375.0642323
SMILES and InChIs

SMILES:
Fc1c(c(c(c(c1F)OC(=O)c1cnc(nc1)N1CCOCC1)F)F)F
Canonical SMILES:
O=C(c1cnc(nc1)N1CCOCC1)Oc1c(F)c(F)c(c(c1F)F)F
InChI:
InChI=1S/C15H10F5N3O3/c16-8-9(17)11(19)13(12(20)10(8)18)26-14(24)7-5-21-15(22-6-7)23-1-3-25-4-2-23/h5-6H,1-4H2
InChIKey:
SXCSIAUTNMKWKC-UHFFFAOYSA-N

Cite this record

CBID:97354 http://www.chembase.cn/molecule-97354.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentafluorophenyl 2-(morpholin-4-yl)pyrimidine-5-carboxylate
IUPAC Traditional name
pentafluorophenyl 2-(morpholin-4-yl)pyrimidine-5-carboxylate
Synonyms
pentafluorophenyl 2-morpholin-4-ylpyrimidine-5-carboxylate
Pentafluorophenyl 2-morpholin-4-ylpyrimidine-5-carboxylate 97%
CAS Number
941717-05-1
MDL Number
MFCD09879983
PubChem SID
162083964
PubChem CID
24229769

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24229769 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9929895  LogD (pH = 7.4) 2.9930098 
Log P 2.99301  Molar Refractivity 79.0563 cm3
Polarizability 28.293858 Å3 Polar Surface Area 64.55 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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