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4160-72-9 molecular structure
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1,5-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 133877
Molecular Formular: C6H8N2O2
Molecular Mass: 140.13992
Monoisotopic Mass: 140.05857751
SMILES and InChIs

SMILES:
Cc1cn(c(=O)[nH]c1=O)C
Canonical SMILES:
Cc1cn(C)c(=O)[nH]c1=O
InChI:
InChI=1S/C6H8N2O2/c1-4-3-8(2)6(10)7-5(4)9/h3H,1-2H3,(H,7,9,10)
InChIKey:
GKMIDMKPBOUSBQ-UHFFFAOYSA-N

Cite this record

CBID:133877 http://www.chembase.cn/molecule-133877.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,5-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
1,5-dimethyl-3H-pyrimidine-2,4-dione
Synonyms
1-MethylH
1MT
2,4-Dihydroxy-1,5-dimethylpyrimidine
1-Methylthymine
CAS Number
4160-72-9
MDL Number
MFCD00047494
PubChem SID
24897172
162228154
PubChem CID
95961

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M7636 external link Add to cart Please log in.
Data Source Data ID
PubChem 95961 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.023827  H Acceptors
H Donor LogD (pH = 5.5) -0.2360773 
LogD (pH = 7.4) -0.2370841  Log P -0.23606445 
Molar Refractivity 35.2231 cm3 Polarizability 13.29664 Å3
Polar Surface Area 49.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M7636 external link
Application
1-Methylthymine (1MT) is used in studies of electronic and vibrational spectra, tautomer stabilization using PtII complexes, the "dark state" of isolated 1MT, and AT-analog base pairing.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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