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2-[(3-methylbutyl)amino]-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
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ChemBase ID:
120092
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Molecular Formular:
C10H15N3O3
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Molecular Mass:
225.2444
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Monoisotopic Mass:
225.11134136
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SMILES and InChIs
SMILES:
c1(c(=O)[nH]c(nc1)NCCC(C)C)C(=O)O
Canonical SMILES:
CC(CCNc1ncc(c(=O)[nH]1)C(=O)O)C
InChI:
InChI=1S/C10H15N3O3/c1-6(2)3-4-11-10-12-5-7(9(15)16)8(14)13-10/h5-6H,3-4H2,1-2H3,(H,15,16)(H2,11,12,13,14)
InChIKey:
ZUVDWOGMSNWVGS-UHFFFAOYSA-N
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Cite this record
CBID:120092 http://www.chembase.cn/molecule-120092.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(3-methylbutyl)amino]-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
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IUPAC Traditional name
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2-[(3-methylbutyl)amino]-4-oxo-3H-pyrimidine-5-carboxylic acid
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Synonyms
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2-(isopentylamino)-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
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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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3.8868372
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-1.1438733
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LogD (pH = 7.4)
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-2.6279902
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Log P
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0.0756715
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Molar Refractivity
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57.4196 cm3
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Polarizability
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21.852161 Å3
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Polar Surface Area
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90.79 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent