Home > Compound List > Compound details
61422-45-5 molecular structure
click picture or here to close

5-fluoro-N-hexyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-1-carboxamide

ChemBase ID: 72611
Molecular Formular: C11H16FN3O3
Molecular Mass: 257.2614432
Monoisotopic Mass: 257.11756961
SMILES and InChIs

SMILES:
c1(c(=O)[nH]c(=O)n(c1)C(=O)NCCCCCC)F
Canonical SMILES:
CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O
InChI:
InChI=1S/C11H16FN3O3/c1-2-3-4-5-6-13-10(17)15-7-8(12)9(16)14-11(15)18/h7H,2-6H2,1H3,(H,13,17)(H,14,16,18)
InChIKey:
AOCCBINRVIKJHY-UHFFFAOYSA-N

Cite this record

CBID:72611 http://www.chembase.cn/molecule-72611.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-N-hexyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-1-carboxamide
IUPAC Traditional name
carmofur
Synonyms
1-Hexylcarbamoyl-5-fluorouracil
Carmofur
HCFUTM
3,4-Dihydro-2,4-dioxo-5-fluoro-N-hexylpyrimidine-1(2H)-carboxamide
5-Fluoro-1-(hexylcarbamoyl)uracil
HCFU
Carmofur
CAS Number
61422-45-5
MDL Number
MFCD00866284
PubChem SID
162037536
PubChem CID
2577

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2577 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.98217  H Acceptors
H Donor LogD (pH = 5.5) 1.4220117 
LogD (pH = 7.4) 0.89033175  Log P 1.435927 
Molar Refractivity 62.3871 cm3 Polarizability 23.535583 Å3
Polar Surface Area 78.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
DMSO: >15 mg/mL expand Show data source
Apperance
white to off-white powder expand Show data source
Melting Point
110-111°C expand Show data source
Storage Condition
-20°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
60-61-25 expand Show data source
Safety Statements
45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H361 expand Show data source
GHS Precautionary statements
P281-P301 + P310 expand Show data source
Storage Temperature
2-8°C expand Show data source
Target
Antimetabolites expand Show data source
Purity
≥98% (HPLC) expand Show data source
Salt Data
Free Base expand Show data source
Empirical Formula (Hill Notation)
C11H16FN3O3 expand Show data source

DETAILS

DETAILS

Selleck Chemicals Selleck Chemicals Sigma Aldrich Sigma Aldrich
Selleck Chemicals - S1289 external link
Research Area: Cancer
Biological Activity:
Carmofur (INN) is a pyrimidine analogue used as an antineoplastic agent. It is a derivative of fluorouracil. Carmofur has also been used as adjuvant chemotherapy for curatively resected colorectal cancer patients. The drug is effective on patients with this cancer type, extending their survival. [1]References on Carmofur[1] http://en.wikipedia.org/wiki/Carmofur , ,
Sigma Aldrich - C1494 external link
Biochem/physiol Actions
Carmofur is a derivative of fluorouracil, an antimetabolite used as an antineoplastic agent.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • http://en.wikipedia.org/wiki/Carmofur
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle