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77476-95-0 molecular structure
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5-bromo-N-(propan-2-yl)pyrimidin-2-amine

ChemBase ID: 64201
Molecular Formular: C7H10BrN3
Molecular Mass: 216.0784
Monoisotopic Mass: 215.00580934
SMILES and InChIs

SMILES:
c1(ncc(cn1)Br)NC(C)C
Canonical SMILES:
CC(Nc1ncc(cn1)Br)C
InChI:
InChI=1S/C7H10BrN3/c1-5(2)11-7-9-3-6(8)4-10-7/h3-5H,1-2H3,(H,9,10,11)
InChIKey:
ZJQAKBVJJMKLEX-UHFFFAOYSA-N

Cite this record

CBID:64201 http://www.chembase.cn/molecule-64201.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-N-(propan-2-yl)pyrimidin-2-amine
IUPAC Traditional name
5-bromo-N-isopropylpyrimidin-2-amine
Synonyms
5-Bromo-2-(isopropylamino)pyrimidine
CAS Number
77476-95-0
MDL Number
MFCD00483159
PubChem SID
162029940
PubChem CID
16427110

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16427110 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.407634  H Acceptors
H Donor LogD (pH = 5.5) 1.7431403 
LogD (pH = 7.4) 1.7434314  Log P 1.7434353 
Molar Refractivity 49.6523 cm3 Polarizability 18.079294 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
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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