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164256500 molecular structure
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6-hydroxy-3-(3-methylphenyl)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 200590
Molecular Formular: C22H20N4O3
Molecular Mass: 388.4192
Monoisotopic Mass: 388.15354052
SMILES and InChIs

SMILES:
n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cccc3)c1cc(ccc1)C
Canonical SMILES:
Cc1cccc(c1)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
InChI:
InChI=1S/C22H20N4O3/c1-12-5-4-6-13(11-12)26-21(28)17(20(27)25-22(26)29)19-18-15(9-10-23-19)14-7-2-3-8-16(14)24-18/h2-8,11,19,23-24,27H,9-10H2,1H3,(H,25,29)
InChIKey:
SIDDZCWUMCZWPZ-UHFFFAOYSA-N

Cite this record

CBID:200590 http://www.chembase.cn/molecule-200590.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-hydroxy-3-(3-methylphenyl)-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-(3-methylphenyl)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1H-pyrimidine-2,4-dione
PubChem SID
164256500
PubChem CID
3580153

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3580153 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.99227  H Acceptors
H Donor LogD (pH = 5.5) 1.1982143 
LogD (pH = 7.4) 1.6517645  Log P 1.705892 
Molar Refractivity 118.0836 cm3 Polarizability 42.54146 Å3
Polar Surface Area 97.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Description
100%DMSO expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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