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56181-38-5 molecular structure
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5-bromo-N-methylpyrimidin-4-amine

ChemBase ID: 68378
Molecular Formular: C5H6BrN3
Molecular Mass: 188.02524
Monoisotopic Mass: 186.97450921
SMILES and InChIs

SMILES:
c1nc(c(cn1)Br)NC
Canonical SMILES:
CNc1ncncc1Br
InChI:
InChI=1S/C5H6BrN3/c1-7-5-4(6)2-8-3-9-5/h2-3H,1H3,(H,7,8,9)
InChIKey:
ZRTRFVAUWLQCLV-UHFFFAOYSA-N

Cite this record

CBID:68378 http://www.chembase.cn/molecule-68378.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-N-methylpyrimidin-4-amine
IUPAC Traditional name
5-bromo-N-methylpyrimidin-4-amine
Synonyms
5-Bromo-N-methylpyrimidin-4-amine
CAS Number
56181-38-5
MDL Number
MFCD03861147
PubChem SID
162034109
PubChem CID
824636

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 824636 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.393955  H Acceptors
H Donor LogD (pH = 5.5) 0.8356348 
LogD (pH = 7.4) 0.8850531  Log P 0.8857237 
Molar Refractivity 40.8524 cm3 Polarizability 14.481469 Å3
Polar Surface Area 37.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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