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15018-56-1 molecular structure
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5-bromo-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 286743
Molecular Formular: C5H5BrN2O2
Molecular Mass: 205.0094
Monoisotopic Mass: 203.95343941
SMILES and InChIs

SMILES:
Cc1c(c(=O)[nH]c(=O)[nH]1)Br
Canonical SMILES:
Cc1[nH]c(=O)[nH]c(=O)c1Br
InChI:
InChI=1S/C5H5BrN2O2/c1-2-3(6)4(9)8-5(10)7-2/h1H3,(H2,7,8,9,10)
InChIKey:
HEAXNUZNYDEXFG-UHFFFAOYSA-N

Cite this record

CBID:286743 http://www.chembase.cn/molecule-286743.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
5-bromo-6-methyl-1,3-dihydropyrimidine-2,4-dione
Synonyms
5-Bromo-6-methylpyrimidine-2,4-diol
CAS Number
15018-56-1
MDL Number
MFCD12964069
PubChem SID
180672274
PubChem CID
84757

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD103008 Please log in.
Data Source Data ID
PubChem 84757 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.404011  H Acceptors
H Donor LogD (pH = 5.5) 0.1717401 
LogD (pH = 7.4) 0.13173595  Log P 0.1722753 
Molar Refractivity 39.3977 cm3 Polarizability 14.500278 Å3
Polar Surface Area 58.2 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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