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130332-59-1 molecular structure
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N-[6-amino-3-methyl-1-(2-methylpropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]formamide

ChemBase ID: 160094
Molecular Formular: C10H16N4O3
Molecular Mass: 240.25904
Monoisotopic Mass: 240.12224039
SMILES and InChIs

SMILES:
c1(=O)n(c(=O)n(c(c1NC=O)N)CC(C)C)C
Canonical SMILES:
O=CNc1c(N)n(CC(C)C)c(=O)n(c1=O)C
InChI:
InChI=1S/C10H16N4O3/c1-6(2)4-14-8(11)7(12-5-15)9(16)13(3)10(14)17/h5-6H,4,11H2,1-3H3,(H,12,15)
InChIKey:
LMOKKAVXMYWEOD-UHFFFAOYSA-N

Cite this record

CBID:160094 http://www.chembase.cn/molecule-160094.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[6-amino-3-methyl-1-(2-methylpropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]formamide
IUPAC Traditional name
N-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]formamide
Synonyms
N-[6-Amino-1,2,3,4-tetrahydro-3-methyl-1-(2-methylpropyl)-2,4-dioxo-5-pyrimidinyl]- formamide
4-Amino-5-formylamino-3-isobutyl-1-methylpyrimidine-2,6-dione
CAS Number
130332-59-1
PubChem SID
162254229
PubChem CID
4116255

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A609650 external link Add to cart
PubChem 4116255 external link
Data Source Data ID Price
TRC
A609650 external link Add to cart Please log in.
Data Source Data ID
PubChem 4116255 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.560835  H Acceptors
H Donor LogD (pH = 5.5) -0.77883375 
LogD (pH = 7.4) -0.77869684  Log P -0.7786924 
Molar Refractivity 71.0211 cm3 Polarizability 23.055445 Å3
Polar Surface Area 95.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF expand Show data source
DMSO expand Show data source
Ethanol expand Show data source
Methanol expand Show data source
Water (Hot) expand Show data source
Apperance
White Crystals expand Show data source
Melting Point
268-269°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A609650 external link
Antiobesity agents containing xanthine derivatives.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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