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75438-54-9 molecular structure
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1-{2-[(4,6-dichloro-2-methylpyrimidin-5-yl)amino]-4,5-dihydro-1H-imidazol-1-yl}ethan-1-one

ChemBase ID: 54706
Molecular Formular: C10H11Cl2N5O
Molecular Mass: 288.13324
Monoisotopic Mass: 287.03406536
SMILES and InChIs

SMILES:
C1(=NCCN1C(=O)C)Nc1c(nc(nc1Cl)C)Cl
Canonical SMILES:
CC(=O)N1CCN=C1Nc1c(Cl)nc(nc1Cl)C
InChI:
InChI=1S/C10H11Cl2N5O/c1-5-14-8(11)7(9(12)15-5)16-10-13-3-4-17(10)6(2)18/h3-4H2,1-2H3,(H,13,16)
InChIKey:
UPSZQCBUTUCGAR-UHFFFAOYSA-N

Cite this record

CBID:54706 http://www.chembase.cn/molecule-54706.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{2-[(4,6-dichloro-2-methylpyrimidin-5-yl)amino]-4,5-dihydro-1H-imidazol-1-yl}ethan-1-one
IUPAC Traditional name
1-{2-[(4,6-dichloro-2-methylpyrimidin-5-yl)amino]-4,5-dihydroimidazol-1-yl}ethanone
Synonyms
1-Acetyl-2-[(4,6-dichloro-2-methylpyrimidin-5-yl)amino]-4,5-dihydro-1H-imidazole
5-[(1-Acetyl-4,5-dihydro-1H-imidazol-2-yl)amino]-4,6-dichloro-2-methylpyrimidine
1-{2-[(4,6-Dichloro-2-methylpyrimidin-5-yl)amino]-4,5-dihydro-1H-imidazol-1-yl}ethan-1-one
CAS Number
75438-54-9
MDL Number
MFCD04117980
PubChem SID
162059469
PubChem CID
12065944

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12065944 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7527024  LogD (pH = 7.4) 1.7529575 
Log P 1.7529607  Molar Refractivity 72.066 cm3
Polarizability 25.927795 Å3 Polar Surface Area 70.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
246 °C expand Show data source
246°C expand Show data source
Storage Warning
Harmful/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
>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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