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562856-84-2 molecular structure
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1-[(2,4-diaminopyrimidin-5-yl)methyl]pyridin-1-ium hydrobromide bromide

ChemBase ID: 811841
Molecular Formular: C10H13Br2N5
Molecular Mass: 363.05172
Monoisotopic Mass: 360.95376944
SMILES and InChIs

SMILES:
Br.[n+]1(ccccc1)Cc1c(nc(nc1)N)N.[Br-]
Canonical SMILES:
Nc1ncc(c(n1)N)C[n+]1ccccc1.Br.[Br-]
InChI:
InChI=1S/C10H12N5.2BrH/c11-9-8(6-13-10(12)14-9)7-15-4-2-1-3-5-15;;/h1-6H,7H2,(H4,11,12,13,14);2*1H/q+1;;/p-1
InChIKey:
FIWQERMFYWEUSN-UHFFFAOYSA-M

Cite this record

CBID:811841 http://www.chembase.cn/molecule-811841.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2,4-diaminopyrimidin-5-yl)methyl]pyridin-1-ium hydrobromide bromide
IUPAC Traditional name
1-[(2,4-diaminopyrimidin-5-yl)methyl]pyridin-1-ium hydrobromide bromide
Synonyms
1-[(2,4-DIAMINO-5-PYRIMIDINYL)METHYL]-PYRIDINIUM BROMIDE MONOHYDROBROMIDE
CAS Number
562856-84-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O31284 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O31284 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.414804  H Acceptors
H Donor LogD (pH = 5.5) -4.6588154 
LogD (pH = 7.4) -3.8167205  Log P -3.7714405 
Molar Refractivity 60.9937 cm3 Polarizability 21.510605 Å3
Polar Surface Area 81.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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