5-Fluoroorotic acid methyl ester
PubChem CID
248054
Structure
Molecular Formula
Synonyms
- 1996-54-9
- methyl 5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
- 5-Fluoroorotic acid methyl ester
- 4-Pyrimidinecarboxylic acid, 5-fluoro-1,2,3,6-tetrahydro-2,6-dioxo-, methyl ester
- methyl 5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxylate
Molecular Weight
188.11 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2024-12-07
Chemical Structure Depiction
methyl 5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C6H5FN2O4/c1-13-5(11)3-2(7)4(10)9-6(12)8-3/h1H3,(H2,8,9,10,12)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
HVRPGESTLCRKKH-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
COC(=O)C1=C(C(=O)NC(=O)N1)F
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C6H5FN2O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)
1996-54-9
- 1996-54-9
- methyl 5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
- 5-Fluoroorotic acid methyl ester
- 4-Pyrimidinecarboxylic acid, 5-fluoro-1,2,3,6-tetrahydro-2,6-dioxo-, methyl ester
- methyl 5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxylate
- KC 898
- 4-Pyrimidinecarboxylic acid, 5-fluoro-1,2,3,6-tetrahydro-2, 6-dioxo-, methyl ester
- Methyl-5-fluoroorotate
- NCIOpen2_000214
- SCHEMBL21886927
- DTXSID80941866
- HVRPGESTLCRKKH-UHFFFAOYSA-N
- NSC64333
- NSC-64333
- Orotic acid, 5-fluoro-, methyl ester
- BS-21935
- CS-0144672
- Methyl 5-fluoro-2,6-dihydroxypyrimidine-4-carboxylate
- Methyl 5-fluoro-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylate #
- METHYL 5-FLUORO-2,6-DIOXO-1,3-DIHYDROPYRIMIDINE-4-CARBOXYLATE
- methyl5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
- Pyrimidine-6-carboxylic acid, 5-fluoro-2,4(1H,3H)-dioxo-, methyl ester
- 5-Fluoro-1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidine-carboxylic acid, methyl ester
- 5-Fluoro-1,3,6-tetrahydro-2,6-dioxo-4-pyrimidine-carboxylic acid, methyl ester
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
188.11 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-0.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
188.02333481 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
188.02333481 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
84.5Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
323
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
NIST Number
250828
Library
Main library
Total Peaks
49
m/z Top Peak
188
m/z 2nd Highest
86
m/z 3rd Highest
117
Thumbnail
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=HVRPGESTLCRKKH-UHFFFAOYSA-N
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuseOrotic acid, methyl esterhttps://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=64333
- EPA DSSToxMethyl 5-fluoro-2,6-dihydroxypyrimidine-4-carboxylatehttps://comptox.epa.gov/dashboard/DTXSID80941866
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law
- WikidataMethyl 5-fluoro-2,6-dihydroxypyrimidine-4-carboxylatehttps://www.wikidata.org/wiki/Q82918801
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- PATENTSCOPE (WIPO)SID 427452810https://pubchem.ncbi.nlm.nih.gov/substance/427452810
CONTENTS