Home > Compound List > Compound details
302821-62-1 molecular structure
click picture or here to close

ethyl 4-(4-chlorophenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

ChemBase ID: 43767
Molecular Formular: C15H17ClN2O3
Molecular Mass: 308.76008
Monoisotopic Mass: 308.09277009
SMILES and InChIs

SMILES:
C1(=C(N(C(=O)NC1c1ccc(cc1)Cl)C)C)C(=O)OCC
Canonical SMILES:
CCOC(=O)C1=C(C)N(C(=O)NC1c1ccc(cc1)Cl)C
InChI:
InChI=1S/C15H17ClN2O3/c1-4-21-14(19)12-9(2)18(3)15(20)17-13(12)10-5-7-11(16)8-6-10/h5-8,13H,4H2,1-3H3,(H,17,20)
InChIKey:
XHMRHHURCAQZLY-UHFFFAOYSA-N

Cite this record

CBID:43767 http://www.chembase.cn/molecule-43767.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-(4-chlorophenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
IUPAC Traditional name
ethyl 4-(4-chlorophenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyrimidine-5-carboxylate
Synonyms
Ethyl 4-(4-chlorophenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CAS Number
302821-62-1
MDL Number
MFCD00718037
PubChem SID
162048530
PubChem CID
2854446

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2854446 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.60337  H Acceptors
H Donor LogD (pH = 5.5) 2.068023 
LogD (pH = 7.4) 2.0680206  Log P 2.0680232 
Molar Refractivity 81.1354 cm3 Polarizability 30.946016 Å3
Polar Surface Area 58.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
124 - 126 °C expand Show data source
124-126°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

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