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164266080 molecular structure
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3-(4-ethoxyphenyl)-6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 210170
Molecular Formular: C24H24N4O5
Molecular Mass: 448.47116
Monoisotopic Mass: 448.17466989
SMILES and InChIs

SMILES:
c1(c(=O)n(c(=O)[nH]c1O)c1ccc(cc1)OCC)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
Canonical SMILES:
CCOc1ccc(cc1)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cc(cc1)OC)O
InChI:
InChI=1S/C24H24N4O5/c1-3-33-14-6-4-13(5-7-14)28-23(30)19(22(29)27-24(28)31)21-20-16(10-11-25-21)17-12-15(32-2)8-9-18(17)26-20/h4-9,12,21,25-26,29H,3,10-11H2,1-2H3,(H,27,31)
InChIKey:
WXZITQLVZMISSE-UHFFFAOYSA-N

Cite this record

CBID:210170 http://www.chembase.cn/molecule-210170.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-ethoxyphenyl)-6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
3-(4-ethoxyphenyl)-6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1H-pyrimidine-2,4-dione
PubChem SID
164266080
PubChem CID
4836319

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4836319 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.592042  H Acceptors
H Donor LogD (pH = 5.5) 0.60190564 
LogD (pH = 7.4) 0.7929775  Log P 0.8643181 
Molar Refractivity 130.7174 cm3 Polarizability 47.65779 Å3
Polar Surface Area 115.92 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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