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5440-00-6 molecular structure
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5,6-diamino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 166809
Molecular Formular: C6H10N4O2
Molecular Mass: 170.1692
Monoisotopic Mass: 170.08037558
SMILES and InChIs

SMILES:
n1(c(=O)n(c(c(c1=O)N)N)C)C
Canonical SMILES:
Nc1n(C)c(=O)n(c(=O)c1N)C
InChI:
InChI=1S/C6H10N4O2/c1-9-4(8)3(7)5(11)10(2)6(9)12/h7-8H2,1-2H3
InChIKey:
BGQNOPFTJROKJE-UHFFFAOYSA-N

Cite this record

CBID:166809 http://www.chembase.cn/molecule-166809.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6-diamino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
5,6-diamino-1,3-dimethylpyrimidine-2,4-dione
Synonyms
5,6-Diamino-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione
4,5-Diamino-1,3-dimethyl-2,6-dioxotetrahydropyrimidine
4,5-Diamino-1,3-dimethylpyrimidine-2,6-dione
NSC 15493
5,6-Diamino-1,3-dimethyl Uracil
5,6-diamino-1,3-dimethylpyrimidine-2,4(1H,3H)-dione
CAS Number
5440-00-6
MDL Number
MFCD00006551
PubChem SID
162260942
PubChem CID
79501

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 79501 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.7935634  LogD (pH = 7.4) -1.7931488 
Log P -1.7931435  Molar Refractivity 52.3236 cm3
Polarizability 15.628333 Å3 Polar Surface Area 92.66 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Pale Brown Solid expand Show data source
Melting Point
193-194°C expand Show data source
210 - 214°C expand Show data source
Hydrophobicity(logP)
-1.698 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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