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75500-03-7 molecular structure
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1,3-bis[(benzyloxy)methyl]-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 166914
Molecular Formular: C20H19FN2O4
Molecular Mass: 370.3742632
Monoisotopic Mass: 370.13288532
SMILES and InChIs

SMILES:
c1(=O)n(cc(c(=O)n1COCc1ccccc1)F)COCc1ccccc1
Canonical SMILES:
O=c1n(COCc2ccccc2)cc(c(=O)n1COCc1ccccc1)F
InChI:
InChI=1S/C20H19FN2O4/c21-18-11-22(14-26-12-16-7-3-1-4-8-16)20(25)23(19(18)24)15-27-13-17-9-5-2-6-10-17/h1-11H,12-15H2
InChIKey:
XRGJHDWFSNOWRO-UHFFFAOYSA-N

Cite this record

CBID:166914 http://www.chembase.cn/molecule-166914.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-bis[(benzyloxy)methyl]-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
1,3-bis[(benzyloxy)methyl]-5-fluoropyrimidine-2,4-dione
Synonyms
5-Fluoro-1,3-bis[(phenylmethoxy)methyl]-2,4(1H,3H)-pyrimidinedione
1,3-Di(benzyloxymethyl)-5-fluorouracil
CAS Number
75500-03-7
PubChem SID
162261047
PubChem CID
13016437

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D418000 external link Add to cart
PubChem 13016437 external link
Data Source Data ID Price
TRC
D418000 external link Add to cart Please log in.
Data Source Data ID
PubChem 13016437 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3667011  LogD (pH = 7.4) 3.3667011 
Log P 3.3667011  Molar Refractivity 96.8968 cm3
Polarizability 37.218773 Å3 Polar Surface Area 59.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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