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945896-32-2 molecular structure
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6-chloro-N-(propan-2-yl)pyrimidin-4-amine

ChemBase ID: 49350
Molecular Formular: C7H10ClN3
Molecular Mass: 171.6274
Monoisotopic Mass: 171.05632502
SMILES and InChIs

SMILES:
c1(ncnc(c1)Cl)NC(C)C
Canonical SMILES:
CC(Nc1ncnc(c1)Cl)C
InChI:
InChI=1S/C7H10ClN3/c1-5(2)11-7-3-6(8)9-4-10-7/h3-5H,1-2H3,(H,9,10,11)
InChIKey:
GFEMVVWUEVRODL-UHFFFAOYSA-N

Cite this record

CBID:49350 http://www.chembase.cn/molecule-49350.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-N-(propan-2-yl)pyrimidin-4-amine
IUPAC Traditional name
6-chloro-N-isopropylpyrimidin-4-amine
Synonyms
6-Chloro-N-isopropyl-4-pyrimidinamine
6-Chloro-N-isopropylpyrimidin-4-amine
4-Chloro-6-(isopropylamino)pyrimidine
CAS Number
945896-32-2
MDL Number
MFCD09756956
PubChem SID
162054113
PubChem CID
21749030

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21749030 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.519142  H Acceptors
H Donor LogD (pH = 5.5) 1.7132407 
LogD (pH = 7.4) 1.7145591  Log P 1.7145759 
Molar Refractivity 48.2631 cm3 Polarizability 17.158335 Å3
Polar Surface Area 37.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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