Home > Compound List > Compound details
208848-19-5 molecular structure
click picture or here to close

2-(5-amino-6-oxo-2-phenyl-1,6-dihydropyrimidin-1-yl)-N-[(1R,2R)-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]acetamide

ChemBase ID: 3560
Molecular Formular: C23H30N6O4
Molecular Mass: 454.5221
Monoisotopic Mass: 454.23285347
SMILES and InChIs

SMILES:
CC(C)[C@@H](NC(=O)Cn1c(=O)c(N)cnc1c1ccccc1)[C@@H](O)c1nnc(o1)C(C)(C)C
Canonical SMILES:
O=C(Cn1c(ncc(c1=O)N)c1ccccc1)N[C@@H]([C@H](c1nnc(o1)C(C)(C)C)O)C(C)C
InChI:
InChI=1S/C23H30N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17-18,31H,12,24H2,1-5H3,(H,26,30)/t17-,18-/m1/s1
InChIKey:
HMPQTEPEMQZWQH-QZTJIDSGSA-N

Cite this record

CBID:3560 http://www.chembase.cn/molecule-3560.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(5-amino-6-oxo-2-phenyl-1,6-dihydropyrimidin-1-yl)-N-[(1R,2R)-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]acetamide
IUPAC Traditional name
2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[(1R,2R)-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]acetamide
Synonyms
Ono-6818
CP-955
ONO-6818
CAS Number
208848-19-5
PubChem SID
160966998
46504912
PubChem CID
46936829

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 12.104912  H Acceptors
H Donor LogD (pH = 5.5) 1.1070802 
LogD (pH = 7.4) 1.1070745  Log P 1.1070831 
Molar Refractivity 123.8056 cm3 Polarizability 46.548798 Å3
Polar Surface Area 146.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 1.85  LOG S -3.6 
Solubility (Water) 1.13e-01 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB03925 external link
Item Information
Drug Groups experimental; investigational
Indication Investigated for use/treatment in chronic obstructive pulmonary disease (COPD).

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