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MFCD17480469 molecular structure
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2-phenyl-4-(piperazin-1-yl)pyrimidine dihydrobromide

ChemBase ID: 270798
Molecular Formular: C14H18Br2N4
Molecular Mass: 402.12752
Monoisotopic Mass: 399.9898206
SMILES and InChIs

SMILES:
n1c(N2CCNCC2)ccnc1c1ccccc1.Br.Br
Canonical SMILES:
N1CCN(CC1)c1ccnc(n1)c1ccccc1.Br.Br
InChI:
InChI=1S/C14H16N4.2BrH/c1-2-4-12(5-3-1)14-16-7-6-13(17-14)18-10-8-15-9-11-18;;/h1-7,15H,8-11H2;2*1H
InChIKey:
HCFGUTZIZYMYHO-UHFFFAOYSA-N

Cite this record

CBID:270798 http://www.chembase.cn/molecule-270798.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenyl-4-(piperazin-1-yl)pyrimidine dihydrobromide
IUPAC Traditional name
2-phenyl-4-(piperazin-1-yl)pyrimidine dihydrobromide
Synonyms
2-phenyl-4-(piperazin-1-yl)pyrimidine dihydrobromide
MDL Number
MFCD17480469
PubChem SID
164326708
PubChem CID
50987350

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69907 external link Add to cart Please log in.
Data Source Data ID
PubChem 50987350 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.6208737  LogD (pH = 7.4) 1.2652062 
Log P 2.6462276  Molar Refractivity 83.6309 cm3
Polarizability 28.13579 Å3 Polar Surface Area 41.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.969 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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