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1255147-35-3 molecular structure
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5-methanesulfonyl-4-methylpyrimidin-2-amine

ChemBase ID: 59279
Molecular Formular: C6H9N3O2S
Molecular Mass: 187.21956
Monoisotopic Mass: 187.04154754
SMILES and InChIs

SMILES:
c1nc(nc(c1S(=O)(=O)C)C)N
Canonical SMILES:
Nc1ncc(c(n1)C)S(=O)(=O)C
InChI:
InChI=1S/C6H9N3O2S/c1-4-5(12(2,10)11)3-8-6(7)9-4/h3H,1-2H3,(H2,7,8,9)
InChIKey:
VHUNLEASJZCILL-UHFFFAOYSA-N

Cite this record

CBID:59279 http://www.chembase.cn/molecule-59279.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methanesulfonyl-4-methylpyrimidin-2-amine
IUPAC Traditional name
5-methanesulfonyl-4-methylpyrimidin-2-amine
Synonyms
4-Methyl-5-(methylsulfonyl)pyrimidin-2-amine
4-methyl-5-(methylsulfonyl)-2-pyrimidinamine
CAS Number
1255147-35-3
MDL Number
MFCD18064604
PubChem SID
162064042
PubChem CID
51072302

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 51072302 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.177779  H Acceptors
H Donor LogD (pH = 5.5) -1.1287292 
LogD (pH = 7.4) -1.1287258  Log P -1.1287258 
Molar Refractivity 45.9638 cm3 Polarizability 17.522507 Å3
Polar Surface Area 85.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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