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164266043 molecular structure
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6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-3-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 210133
Molecular Formular: C22H17F3N4O3
Molecular Mass: 442.3905896
Monoisotopic Mass: 442.12527508
SMILES and InChIs

SMILES:
n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cccc3)c1cc(C(F)(F)F)ccc1
Canonical SMILES:
Oc1[nH]c(=O)n(c(=O)c1C1NCCc2c1[nH]c1c2cccc1)c1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C22H17F3N4O3/c23-22(24,25)11-4-3-5-12(10-11)29-20(31)16(19(30)28-21(29)32)18-17-14(8-9-26-18)13-6-1-2-7-15(13)27-17/h1-7,10,18,26-27,30H,8-9H2,(H,28,32)
InChIKey:
IOMGYLGNCSOTCA-UHFFFAOYSA-N

Cite this record

CBID:210133 http://www.chembase.cn/molecule-210133.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-3-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
PubChem SID
164266043
PubChem CID
4836274

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 4836274 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.41715  H Acceptors
H Donor LogD (pH = 5.5) 1.3919418 
LogD (pH = 7.4) 1.4896322  Log P 1.5683855 
Molar Refractivity 119.0161 cm3 Polarizability 41.816204 Å3
Polar Surface Area 97.46 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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