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63331-36-2 molecular structure
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5-bromo-6-methyl-1,2-dihydropyrimidin-2-one hydrobromide

ChemBase ID: 292687
Molecular Formular: C5H6Br2N2O
Molecular Mass: 269.92194
Monoisotopic Mass: 267.88468682
SMILES and InChIs

SMILES:
Br.Cc1c(Br)cnc(=O)[nH]1
Canonical SMILES:
Cc1c(Br)cnc(=O)[nH]1.Br
InChI:
InChI=1S/C5H5BrN2O.BrH/c1-3-4(6)2-7-5(9)8-3;/h2H,1H3,(H,7,8,9);1H
InChIKey:
QKXAFSBUXMBLNW-UHFFFAOYSA-N

Cite this record

CBID:292687 http://www.chembase.cn/molecule-292687.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-6-methyl-1,2-dihydropyrimidin-2-one hydrobromide
IUPAC Traditional name
5-bromo-4-methyl-3H-pyrimidin-2-one hydrobromide
Synonyms
5-Bromo-4-methylpyrimidin-2(1H)-one hydrobromide
CAS Number
63331-36-2
PubChem SID
180678218
PubChem CID
70700995

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241546 Please log in.
Data Source Data ID
PubChem 70700995 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.965162  H Acceptors
H Donor LogD (pH = 5.5) 0.38102806 
LogD (pH = 7.4) 0.3708436  Log P 0.38115987 
Molar Refractivity 38.5072 cm3 Polarizability 13.875775 Å3
Polar Surface Area 41.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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