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2,5-dimethyl-1,4,5,6-tetrahydropyrimidine-4,6-dione
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ChemBase ID:
795947
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Molecular Formular:
C6H8N2O2
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Molecular Mass:
140.13992
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Monoisotopic Mass:
140.05857751
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SMILES and InChIs
SMILES:
C1(C(=O)N=C(NC1=O)C)C
Canonical SMILES:
CC1=NC(=O)C(C(=O)N1)C
InChI:
InChI=1S/C6H8N2O2/c1-3-5(9)7-4(2)8-6(3)10/h3H,1-2H3,(H,7,8,9,10)
InChIKey:
VKYFYFKZVDRIQF-UHFFFAOYSA-N
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Cite this record
CBID:795947 http://www.chembase.cn/molecule-795947.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2,5-dimethyl-1,4,5,6-tetrahydropyrimidine-4,6-dione
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IUPAC Traditional name
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2,5-dimethyl-1,5-dihydropyrimidine-4,6-dione
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Synonyms
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2,5-dimethylpyrimidine-4,6(1H,5H)-dione
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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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7.317808
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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-0.8404574
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LogD (pH = 7.4)
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-1.1738641
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Log P
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-0.8339531
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Molar Refractivity
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33.7297 cm3
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Polarizability
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13.141107 Å3
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Polar Surface Area
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58.53 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Purity
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98%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent