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5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)-1,4,5,6-tetrahydropyrimidine-4,6-dione
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ChemBase ID:
78208
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Molecular Formular:
C15H12N4O4
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Molecular Mass:
312.28018
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Monoisotopic Mass:
312.08585488
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SMILES and InChIs
SMILES:
N1=C(c2ncccn2)NC(=O)C(C1=O)Oc1ccccc1OC
Canonical SMILES:
COc1ccccc1OC1C(=O)NC(=NC1=O)c1ncccn1
InChI:
InChI=1S/C15H12N4O4/c1-22-9-5-2-3-6-10(9)23-11-14(20)18-13(19-15(11)21)12-16-7-4-8-17-12/h2-8,11H,1H3,(H,18,19,20,21)
InChIKey:
ZJMPECSQUMNGPA-UHFFFAOYSA-N
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Cite this record
CBID:78208 http://www.chembase.cn/molecule-78208.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)-1,4,5,6-tetrahydropyrimidine-4,6-dione
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IUPAC Traditional name
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5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)-1,5-dihydropyrimidine-4,6-dione
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Synonyms
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5-(2-Methoxyphenoxy)-[2,2'-bipyrimidine]-4,6[1H,5H]-dione
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4,6-Dioxo-5-(2-methoxyphenoxy)-[2,2']-bipyrimidine
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5-(2-Methoxyphenoxy)-1H-[2,2']-bipyrimidine-4,6-dione
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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10.292296
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H Acceptors
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7
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H Donor
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1
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LogD (pH = 5.5)
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0.7589325
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LogD (pH = 7.4)
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0.7583851
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Log P
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0.7589401
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Molar Refractivity
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78.2122 cm3
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Polarizability
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30.060537 Å3
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Polar Surface Area
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102.77 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
Storage Warning
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Irritant
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Show
data source
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Purity
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95+%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent