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76360-75-3 molecular structure
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ethyl 5-hydroxy-7-oxo-2,8-diphenyl-7H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate

ChemBase ID: 53388
Molecular Formular: C22H17N3O4
Molecular Mass: 387.38808
Monoisotopic Mass: 387.12190604
SMILES and InChIs

SMILES:
n1c(nc2c(c1)c(O)c(c(=O)n2c1ccccc1)C(=O)OCC)c1ccccc1
Canonical SMILES:
CCOC(=O)c1c(O)c2cnc(nc2n(c1=O)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C22H17N3O4/c1-2-29-22(28)17-18(26)16-13-23-19(14-9-5-3-6-10-14)24-20(16)25(21(17)27)15-11-7-4-8-12-15/h3-13,26H,2H2,1H3
InChIKey:
AWVZOUBPHJFHCQ-UHFFFAOYSA-N

Cite this record

CBID:53388 http://www.chembase.cn/molecule-53388.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-hydroxy-7-oxo-2,8-diphenyl-7H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate
IUPAC Traditional name
ethyl 5-hydroxy-7-oxo-2,8-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate
Synonyms
Ethyl 5-hydroxy-7-oxo-2,8-diphenyl-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CAS Number
76360-75-3
MDL Number
MFCD17011960
PubChem SID
162058151
PubChem CID
54727667

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
058187 external link Add to cart Please log in.
Data Source Data ID
PubChem 54727667 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.344087  H Acceptors
H Donor LogD (pH = 5.5) 2.5991805 
LogD (pH = 7.4) 1.61076  Log P 3.746608 
Molar Refractivity 118.0459 cm3 Polarizability 41.12143 Å3
Polar Surface Area 92.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

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PATENTS

PATENTS

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INTERNET

INTERNET

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