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ethyl N-[6-amino-3-(2H3)methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]carbamate
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ChemBase ID:
160131
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Molecular Formular:
C8H12N4O4
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Molecular Mass:
228.20528
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Monoisotopic Mass:
228.08585488
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SMILES and InChIs
SMILES:
n1(c(=O)[nH]c(c(c1=O)NC(=O)OCC)N)C
Canonical SMILES:
CCOC(=O)Nc1c(N)[nH]c(=O)n(c1=O)C
InChI:
InChI=1S/C8H12N4O4/c1-3-16-8(15)10-4-5(9)11-7(14)12(2)6(4)13/h3,9H2,1-2H3,(H,10,15)(H,11,14)
InChIKey:
OJERWLCKFBQUEA-UHFFFAOYSA-N
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Cite this record
CBID:160131 http://www.chembase.cn/molecule-160131.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ethyl N-[6-amino-3-(2H3)methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]carbamate
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IUPAC Traditional name
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ethyl N-[4-amino-1-(2H3)methyl-2,6-dioxo-3H-pyrimidin-5-yl]carbamate
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Synonyms
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(4-Amino-1,2,3,6-tetrahydro-1-methyl-d3-2,6-dioxo-5-pyrimidinyl)-carbamic Acid Ethyl Ester
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4-Amino-5-[(ethoxycarbonyl)amino]-1-methyl-d3 Uracil
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.731356
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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-1.2220348
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LogD (pH = 7.4)
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-1.223865
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Log P
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-1.2218739
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Molar Refractivity
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63.2429 cm3
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Polarizability
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20.185122 Å3
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Polar Surface Area
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113.76 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Product Information
Bioassay(PubChem)
Apperance
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White Powder
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Show
data source
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent