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164266017 molecular structure
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3-[2-(3,4-dimethoxyphenyl)ethyl]-8-methoxy-2-methyl-3H,4H,5H-chromeno[2,3-d]pyrimidine-4,5-dione

ChemBase ID: 210107
Molecular Formular: C23H22N2O6
Molecular Mass: 422.43058
Monoisotopic Mass: 422.14778643
SMILES and InChIs

SMILES:
c12c(nc(n(c1=O)CCc1cc(c(cc1)OC)OC)C)oc1c(c2=O)ccc(c1)OC
Canonical SMILES:
COc1ccc2c(c1)oc1c(c2=O)c(=O)n(c(n1)C)CCc1ccc(c(c1)OC)OC
InChI:
InChI=1S/C23H22N2O6/c1-13-24-22-20(21(26)16-7-6-15(28-2)12-18(16)31-22)23(27)25(13)10-9-14-5-8-17(29-3)19(11-14)30-4/h5-8,11-12H,9-10H2,1-4H3
InChIKey:
TVKBIDNURLNLSE-UHFFFAOYSA-N

Cite this record

CBID:210107 http://www.chembase.cn/molecule-210107.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[2-(3,4-dimethoxyphenyl)ethyl]-8-methoxy-2-methyl-3H,4H,5H-chromeno[2,3-d]pyrimidine-4,5-dione
IUPAC Traditional name
3-[2-(3,4-dimethoxyphenyl)ethyl]-8-methoxy-2-methylchromeno[2,3-d]pyrimidine-4,5-dione
PubChem SID
164266017
PubChem CID
1789869

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1789869 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.562783  LogD (pH = 7.4) 2.562783 
Log P 2.562783  Molar Refractivity 122.3754 cm3
Polarizability 43.206745 Å3 Polar Surface Area 86.66 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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