5-Bromo-2-(methylsulfanyl)pyrimidin-4(3H)-one

HCID 240565

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 81560-03-4
Standard SMILES: CSc1ncc(Br)c(=O)[nH]1
InChIKey: BKWWYXOEVKZFDA-UHFFFAOYSA-N
Molecular formula: C5H5BrN2OS
Average molar mass: 221.08 g/mol
Monoisotopic mass: 219.9306

Names & identifiers

Preferred name: 5-Bromo-2-(methylsulfanyl)pyrimidin-4(3H)-one
IUPAC: 5-bromo-2-methylsulfanyl-1H-pyrimidin-6-one
English name: 5-bromo-2-methylsulfanyl-3H-pyrimidin-4-one
Molecular formula: C5H5BrN2OS
Molecular weight: 221.07

Names & synonyms

81560-03-45-Bromo-2-(methylsulfanyl)pyrimidin-4(3H)-oneDTXSID00286660RefChem:1072708DTXCID902378085-Bromo-2-(methylthio)pyrimidin-4(3H)-one5-bromo-2-(methylsulfanyl)-4(1H)-pyrimidinone5-Bromo-2-methylsulfanylpyrimidin-4-ol5-Bromo-2-methylsulfanyl-3H-pyrimidin-4-one5-bromo-2-methylsulfanyl-1H-pyrimidin-6-one5-bromo-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-oneMFCD00223721

Show more names

pyrimidin-4(3H)5-Bromo-2-(methylthio)5-Bromo-2-(methylsulfanyl...2-Methylsulfanyl-5-bromopyrimidin-4- one5-Bromo-2-(methylthio)pyrimidin-4(1H)-one4(3H)-Pyrimidinone, 5-bromo-2-(methylthio)-

5-bromo-2-(methylsulfanyl)pyrimidin-4-ol5-bromo-2-(methylthio)-4(3H)-PyrimidinoneNSC469625-bromo-2-(methylthio)-1H-pyrimidin-6-oneA8401605-Brom-2-methyl-thio-uracilSCHEMBL2072718BKWWYXOEVKZFDA-UHFFFAOYSA-N

Database identifiers

CAS: 81560-03-4
PubChem CID: 240565
DTXSID: DTXSID00286660

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 66.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 224

Physicochemical properties

Melting point: 239 °C · 239 °C (decomp)(Solv: ethanol (64-17-5))
Density: 1.88 · 1.88±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 6.03 · 6.03±0.50(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Upstream & downstream products

Upstream raw materials

Downstream products

5-bromo-2-phenylpyrimidin-4-ol

Suppliers75 total

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

陕西缔都新材料有限公司81124267 17392282731 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Related reactions

6 records

New reaction record

HRID 185635As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 598081As productuspto-grants-2011_03

HRID 598082As reactantuspto-grants-2011_03

HRID 694307As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 1351708As productuspto-grants-2007_05

HRID 2246473As reactantuspto-grants-2010_03

Compound notes

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