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857412-07-8 molecular structure
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2,5-dimethyl-1,4,5,6-tetrahydropyrimidine-4,6-dione

ChemBase ID: 795947
Molecular Formular: C6H8N2O2
Molecular Mass: 140.13992
Monoisotopic Mass: 140.05857751
SMILES and InChIs

SMILES:
C1(C(=O)N=C(NC1=O)C)C
Canonical SMILES:
CC1=NC(=O)C(C(=O)N1)C
InChI:
InChI=1S/C6H8N2O2/c1-3-5(9)7-4(2)8-6(3)10/h3H,1-2H3,(H,7,8,9,10)
InChIKey:
VKYFYFKZVDRIQF-UHFFFAOYSA-N

Cite this record

CBID:795947 http://www.chembase.cn/molecule-795947.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethyl-1,4,5,6-tetrahydropyrimidine-4,6-dione
IUPAC Traditional name
2,5-dimethyl-1,5-dihydropyrimidine-4,6-dione
Synonyms
2,5-dimethylpyrimidine-4,6(1H,5H)-dione
CAS Number
857412-07-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O1148 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O1148 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.317808  H Acceptors
H Donor LogD (pH = 5.5) -0.8404574 
LogD (pH = 7.4) -1.1738641  Log P -0.8339531 
Molar Refractivity 33.7297 cm3 Polarizability 13.141107 Å3
Polar Surface Area 58.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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