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164266168 molecular structure
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6-hydroxy-3-(2-methoxyphenyl)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 210258
Molecular Formular: C22H20N4O4
Molecular Mass: 404.4186
Monoisotopic Mass: 404.14845514
SMILES and InChIs

SMILES:
n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cccc3)c1c(OC)cccc1
Canonical SMILES:
COc1ccccc1n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
InChI:
InChI=1S/C22H20N4O4/c1-30-16-9-5-4-8-15(16)26-21(28)17(20(27)25-22(26)29)19-18-13(10-11-23-19)12-6-2-3-7-14(12)24-18/h2-9,19,23-24,27H,10-11H2,1H3,(H,25,29)
InChIKey:
HSPFURMAJHHXPC-UHFFFAOYSA-N

Cite this record

CBID:210258 http://www.chembase.cn/molecule-210258.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-hydroxy-3-(2-methoxyphenyl)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
6-hydroxy-3-(2-methoxyphenyl)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1H-pyrimidine-2,4-dione
PubChem SID
164266168
PubChem CID
4836434

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4836434 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.8493457  H Acceptors
H Donor LogD (pH = 5.5) 0.49552858 
LogD (pH = 7.4) 0.8440987  Log P 0.90731895 
Molar Refractivity 119.5056 cm3 Polarizability 43.29689 Å3
Polar Surface Area 106.69 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

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