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53557-69-0 molecular structure
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6-iodopyrimidin-4-amine

ChemBase ID: 67212
Molecular Formular: C4H4IN3
Molecular Mass: 220.99913
Monoisotopic Mass: 220.94499514
SMILES and InChIs

SMILES:
c1nc(cc(n1)I)N
Canonical SMILES:
Nc1ncnc(c1)I
InChI:
InChI=1S/C4H4IN3/c5-3-1-4(6)8-2-7-3/h1-2H,(H2,6,7,8)
InChIKey:
LQSJUQMCZHVKES-UHFFFAOYSA-N

Cite this record

CBID:67212 http://www.chembase.cn/molecule-67212.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-iodopyrimidin-4-amine
IUPAC Traditional name
6-iodopyrimidin-4-amine
Synonyms
6-Iodopyrimidin-4-amine
4-Amino-6-iodopyrimidine
CAS Number
53557-69-0
MDL Number
MFCD11109819
PubChem SID
162032948
PubChem CID
12258871

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12258871 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.77529377  LogD (pH = 7.4) 0.7767801 
Log P 0.77679914  Molar Refractivity 40.8068 cm3
Polarizability 15.145447 Å3 Polar Surface Area 51.8 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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