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76361-09-6 molecular structure
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ethyl 5-hydroxy-7-oxo-2-phenyl-8-(prop-2-yn-1-yl)-7H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate

ChemBase ID: 53393
Molecular Formular: C19H15N3O4
Molecular Mass: 349.3401
Monoisotopic Mass: 349.10625598
SMILES and InChIs

SMILES:
n1c(nc2c(c1)c(O)c(c(=O)n2CC#C)C(=O)OCC)c1ccccc1
Canonical SMILES:
CCOC(=O)c1c(O)c2cnc(nc2n(c1=O)CC#C)c1ccccc1
InChI:
InChI=1S/C19H15N3O4/c1-3-10-22-17-13(15(23)14(18(22)24)19(25)26-4-2)11-20-16(21-17)12-8-6-5-7-9-12/h1,5-9,11,23H,4,10H2,2H3
InChIKey:
OZMCUTNZSIQPOY-UHFFFAOYSA-N

Cite this record

CBID:53393 http://www.chembase.cn/molecule-53393.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-hydroxy-7-oxo-2-phenyl-8-(prop-2-yn-1-yl)-7H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate
IUPAC Traditional name
ethyl 5-hydroxy-7-oxo-2-phenyl-8-(prop-2-yn-1-yl)pyrido[2,3-d]pyrimidine-6-carboxylate
Synonyms
Ethyl 5-hydroxy-7-oxo-2-phenyl-8-(prop-2-ynyl)-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CAS Number
76361-09-6
MDL Number
MFCD17011965
PubChem SID
162058156
PubChem CID
54729614

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 54729614 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.387319  H Acceptors
H Donor LogD (pH = 5.5) 1.2264143 
LogD (pH = 7.4) 0.20673151  Log P 2.3372242 
Molar Refractivity 105.8485 cm3 Polarizability 35.98698 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

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