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164266001 molecular structure
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6-hydroxy-3-(naphthalen-1-yl)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 210091
Molecular Formular: C25H20N4O3
Molecular Mass: 424.4513
Monoisotopic Mass: 424.15354052
SMILES and InChIs

SMILES:
n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cccc3)c1c2c(ccc1)cccc2
Canonical SMILES:
Oc1[nH]c(=O)n(c(=O)c1C1NCCc2c1[nH]c1c2cccc1)c1cccc2c1cccc2
InChI:
InChI=1S/C25H20N4O3/c30-23-20(22-21-17(12-13-26-22)16-9-3-4-10-18(16)27-21)24(31)29(25(32)28-23)19-11-5-7-14-6-1-2-8-15(14)19/h1-11,22,26-27,30H,12-13H2,(H,28,32)
InChIKey:
FDQKEPIVTIKFEE-UHFFFAOYSA-N

Cite this record

CBID:210091 http://www.chembase.cn/molecule-210091.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-hydroxy-3-(naphthalen-1-yl)-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-(naphthalen-1-yl)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1H-pyrimidine-2,4-dione
PubChem SID
164266001
PubChem CID
4836236

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4836236 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.0668626  H Acceptors
H Donor LogD (pH = 5.5) 1.6880875 
LogD (pH = 7.4) 2.194002  Log P 2.245582 
Molar Refractivity 129.4926 cm3 Polarizability 48.31118 Å3
Polar Surface Area 97.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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