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84762-68-5 molecular structure
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4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-5-amine

ChemBase ID: 13575
Molecular Formular: C9H14ClN5
Molecular Mass: 227.69396
Monoisotopic Mass: 227.09377315
SMILES and InChIs

SMILES:
c1(c(ncnc1N1CCN(CC1)C)Cl)N
Canonical SMILES:
CN1CCN(CC1)c1ncnc(c1N)Cl
InChI:
InChI=1S/C9H14ClN5/c1-14-2-4-15(5-3-14)9-7(11)8(10)12-6-13-9/h6H,2-5,11H2,1H3
InChIKey:
YFUZRBRRNUSCQO-UHFFFAOYSA-N

Cite this record

CBID:13575 http://www.chembase.cn/molecule-13575.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-5-amine
IUPAC Traditional name
4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-5-amine
Synonyms
4-Chloro-6-(4-methyl-piperazin-1-yl)-pyrimidin-5-ylamine
CAS Number
84762-68-5
MDL Number
MFCD00473296
PubChem SID
160976882
PubChem CID
1085197

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 1085197 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0769423  LogD (pH = 7.4) 0.39418253 
Log P 0.5946523  Molar Refractivity 64.081 cm3
Polarizability 22.7986 Å3 Polar Surface Area 58.28 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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