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7417-28-9 molecular structure
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5-hydroxy-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 188689
Molecular Formular: C5H6N2O3
Molecular Mass: 142.11274
Monoisotopic Mass: 142.03784206
SMILES and InChIs

SMILES:
[nH]1c(=O)c(c([nH]c1=O)C)O
Canonical SMILES:
Cc1[nH]c(=O)[nH]c(=O)c1O
InChI:
InChI=1S/C5H6N2O3/c1-2-3(8)4(9)7-5(10)6-2/h8H,1H3,(H2,6,7,9,10)
InChIKey:
CMRSBOGQMSQPFW-UHFFFAOYSA-N

Cite this record

CBID:188689 http://www.chembase.cn/molecule-188689.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-hydroxy-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
5-hydroxy-6-methyl-1,3-dihydropyrimidine-2,4-dione
Synonyms
5-hydroxy-6-methylpyrimidine-2,4(1H,3H)-dione
CAS Number
7417-28-9
MDL Number
MFCD03807212
PubChem SID
164244599
PubChem CID
96369

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 96369 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.863622  H Acceptors
H Donor LogD (pH = 5.5) -0.9002301 
LogD (pH = 7.4) -0.9146946  Log P -0.90004265 
Molar Refractivity 33.7558 cm3 Polarizability 12.181629 Å3
Polar Surface Area 78.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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