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41259-67-0 molecular structure
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4-N-butyl-6-chloropyrimidine-4,5-diamine

ChemBase ID: 114801
Molecular Formular: C8H13ClN4
Molecular Mass: 200.66862
Monoisotopic Mass: 200.08287412
SMILES and InChIs

SMILES:
c1(c(ncnc1Cl)NCCCC)N
Canonical SMILES:
CCCCNc1ncnc(c1N)Cl
InChI:
InChI=1S/C8H13ClN4/c1-2-3-4-11-8-6(10)7(9)12-5-13-8/h5H,2-4,10H2,1H3,(H,11,12,13)
InChIKey:
BJTOSXADXKQKEW-UHFFFAOYSA-N

Cite this record

CBID:114801 http://www.chembase.cn/molecule-114801.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-N-butyl-6-chloropyrimidine-4,5-diamine
IUPAC Traditional name
4-N-butyl-6-chloropyrimidine-4,5-diamine
Synonyms
N'4'-Butyl-6-chloro-pyrimidine-4,5-diamine
CAS Number
41259-67-0
MDL Number
MFCD05858479
PubChem SID
162099821
PubChem CID
227571

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F2124-0087 external link Add to cart Please log in.
Data Source Data ID
PubChem 227571 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.809093  H Acceptors
H Donor LogD (pH = 5.5) 1.4345201 
LogD (pH = 7.4) 1.4361453  Log P 1.436166 
Molar Refractivity 57.6697 cm3 Polarizability 20.153404 Å3
Polar Surface Area 63.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.3 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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