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

N-[2-(2-chlorophenoxy)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide

ChemBase ID: 323828
Molecular Formular: C19H17ClN4O2
Molecular Mass: 368.81688
Monoisotopic Mass: 368.10400348
SMILES and InChIs

SMILES:
c1(ncc(C(=O)NCCOc2c(Cl)cccc2)cn1)Nc1ccccc1
Canonical SMILES:
O=C(c1cnc(nc1)Nc1ccccc1)NCCOc1ccccc1Cl
InChI:
InChI=1S/C19H17ClN4O2/c20-16-8-4-5-9-17(16)26-11-10-21-18(25)14-12-22-19(23-13-14)24-15-6-2-1-3-7-15/h1-9,12-13H,10-11H2,(H,21,25)(H,22,23,24)
InChIKey:
JQPHSFPRBSHHFW-UHFFFAOYSA-N

Cite this record

CBID:323828 http://www.chembase.cn/molecule-323828.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(2-chlorophenoxy)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
IUPAC Traditional name
N-[2-(2-chlorophenoxy)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
Synonyms
2-anilino-N-[2-(2-chlorophenoxy)ethyl]-5-pyrimidinecarboxamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11489215 external link Add to cart
Data Source Data ID Price
ChemBridge
11489215 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 12.751571  H Acceptors
H Donor LogD (pH = 5.5) 3.4908524 
LogD (pH = 7.4) 3.490856  Log P 3.4908578 
Molar Refractivity 100.4866 cm3 Polarizability 37.960655 Å3
Polar Surface Area 76.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.02  LOG S -4.47 
Polar Surface Area 76.14 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