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MFCD00209912 molecular structure
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4-[4-(pyrimidin-2-yl)piperazin-1-yl]butan-1-amine

ChemBase ID: 270626
Molecular Formular: C12H21N5
Molecular Mass: 235.32864
Monoisotopic Mass: 235.1796957
SMILES and InChIs

SMILES:
c1(N2CCN(CC2)CCCCN)ncccn1
Canonical SMILES:
NCCCCN1CCN(CC1)c1ncccn1
InChI:
InChI=1S/C12H21N5/c13-4-1-2-7-16-8-10-17(11-9-16)12-14-5-3-6-15-12/h3,5-6H,1-2,4,7-11,13H2
InChIKey:
YDQAUSHJSHIVAD-UHFFFAOYSA-N

Cite this record

CBID:270626 http://www.chembase.cn/molecule-270626.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-(pyrimidin-2-yl)piperazin-1-yl]butan-1-amine
IUPAC Traditional name
4-[4-(pyrimidin-2-yl)piperazin-1-yl]butan-1-amine
Synonyms
4-[4-(pyrimidin-2-yl)piperazin-1-yl]butan-1-amine
MDL Number
MFCD00209912
PubChem SID
164326536
PubChem CID
12840705

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69631 external link Add to cart Please log in.
Data Source Data ID
PubChem 12840705 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -5.014606  LogD (pH = 7.4) -2.8311934 
Log P 0.46402353  Molar Refractivity 70.6068 cm3
Polarizability 26.73425 Å3 Polar Surface Area 58.28 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.146 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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