Home > Compound List > Compound details
 molecular structure
click picture or here to close

5-[2-(aminomethyl)piperidine-1-carbonyl]-2-[(2,6-dichlorophenyl)methyl]pyrimidin-4-ol

ChemBase ID: 321062
Molecular Formular: C18H20Cl2N4O2
Molecular Mass: 395.283
Monoisotopic Mass: 394.09633126
SMILES and InChIs

SMILES:
C(=O)(c1c(nc(nc1)Cc1c(Cl)cccc1Cl)O)N1C(CN)CCCC1
Canonical SMILES:
NCC1CCCCN1C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
InChI:
InChI=1S/C18H20Cl2N4O2/c19-14-5-3-6-15(20)12(14)8-16-22-10-13(17(25)23-16)18(26)24-7-2-1-4-11(24)9-21/h3,5-6,10-11H,1-2,4,7-9,21H2,(H,22,23,25)
InChIKey:
UISJHLGYXQPSMM-UHFFFAOYSA-N

Cite this record

CBID:321062 http://www.chembase.cn/molecule-321062.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[2-(aminomethyl)piperidine-1-carbonyl]-2-[(2,6-dichlorophenyl)methyl]pyrimidin-4-ol
IUPAC Traditional name
5-[2-(aminomethyl)piperidine-1-carbonyl]-2-[(2,6-dichlorophenyl)methyl]pyrimidin-4-ol
Synonyms
5-{[2-(aminomethyl)piperidin-1-yl]carbonyl}-2-(2,6-dichlorobenzyl)pyrimidin-4-ol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11094876 external link Add to cart
Data Source Data ID Price
ChemBridge
11094876 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 10.86127  H Acceptors
H Donor LogD (pH = 5.5) 0.7083248 
LogD (pH = 7.4) 2.026992  Log P 3.6789665 
Molar Refractivity 102.6064 cm3 Polarizability 38.997078 Å3
Polar Surface Area 92.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.65  LOG S -3.49 
Polar Surface Area 92.34 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle