5-bromo-1-methylpyrimidin-2(1H)-one
PubChem CID
139707
Structure
Molecular Formula
Synonyms
- 5-bromo-1-methylpyrimidin-2(1H)-one
- 14248-01-2
- 5-bromo-1-methylpyrimidin-2-one
- MFCD11044136
- 2(1H)-Pyrimidinone, 5-bromo-1-methyl-
Molecular Weight
189.01 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2024-12-28
Chemical Structure Depiction
5-bromo-1-methylpyrimidin-2-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C5H5BrN2O/c1-8-3-4(6)2-7-5(8)9/h2-3H,1H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
PTRMFRSWZCJCSP-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CN1C=C(C=NC1=O)Br
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C5H5BrN2O
Computed by PubChem 2.2 (PubChem release 2021.10.14)
14248-01-2
- 5-bromo-1-methylpyrimidin-2(1H)-one
- 14248-01-2
- 5-bromo-1-methylpyrimidin-2-one
- MFCD11044136
- 2(1H)-Pyrimidinone, 5-bromo-1-methyl-
- 5-Bromo-1-methyl-2-pyrimidone
- 5-Bromo-1-methyl-2-pyrimidinone
- NSC528731
- 5-bromo-1-methyl-1,2-dihydropyrimidin-2-one
- SCHEMBL2114223
- DTXSID00162056
- PTRMFRSWZCJCSP-UHFFFAOYSA-N
- 5-bromo-1-methyl-2(1H)-pyrimidone
- AKOS006309954
- 2(1H)Pyrimidinone,5-bromo-1-methyl-
- 5-Bromo-1-methyl-2(1H)-pyrimidinone
- CS-W019692
- FS-3740
- NSC 528731
- NSC-528731
- SB57459
- SY031920
- DB-368308
- pyrimidine, 5-bromo-1,2-dihydro-1-methyl-2-oxo-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
189.01 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
0.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
187.95853 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
187.95853 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
32.7Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
9
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
197
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)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=PTRMFRSWZCJCSP-UHFFFAOYSA-N
- ChemIDplus2(1H)-Pyrimidinone, 5-bromo-1-methyl-https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0014248012ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- 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-reuse
- EPA DSSTox2(1H)-Pyrimidinone, 5-bromo-1-methyl-https://comptox.epa.gov/dashboard/DTXSID00162056
- IUPAC Digitized pKa Datasetpyrimidine, 5-bromo-1,2-dihydro-1-methyl-2-oxo-https://github.com/IUPAC/Dissociation-Constants
- Wikidata2(1H)-Pyrimidinone, 5-bromo-1-methyl-https://www.wikidata.org/wiki/Q83030575
- PubChem
- PATENTSCOPE (WIPO)SID 403474282https://pubchem.ncbi.nlm.nih.gov/substance/403474282
CONTENTS