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1189482-51-6 molecular structure
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5-bromo-N-(3-methoxypropyl)pyrimidin-2-amine

ChemBase ID: 66632
Molecular Formular: C8H12BrN3O
Molecular Mass: 246.10438
Monoisotopic Mass: 245.01637402
SMILES and InChIs

SMILES:
c1(ncc(cn1)Br)NCCCOC
Canonical SMILES:
COCCCNc1ncc(cn1)Br
InChI:
InChI=1S/C8H12BrN3O/c1-13-4-2-3-10-8-11-5-7(9)6-12-8/h5-6H,2-4H2,1H3,(H,10,11,12)
InChIKey:
SBNPKLFQIZBHOS-UHFFFAOYSA-N

Cite this record

CBID:66632 http://www.chembase.cn/molecule-66632.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-N-(3-methoxypropyl)pyrimidin-2-amine
IUPAC Traditional name
5-bromo-N-(3-methoxypropyl)pyrimidin-2-amine
Synonyms
5-Bromo-2-(3-methoxypropylamino)pyrimidine
CAS Number
1189482-51-6
MDL Number
MFCD09743709
PubChem SID
162032369
PubChem CID
46738268

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46738268 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.65228  H Acceptors
H Donor LogD (pH = 5.5) 0.9827217 
LogD (pH = 7.4) 0.98303246  Log P 0.98303646 
Molar Refractivity 56.3938 cm3 Polarizability 20.657772 Å3
Polar Surface Area 47.04 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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