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23941-84-6 molecular structure
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1,3,6-trimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

ChemBase ID: 11402
Molecular Formular: C8H10N2O3
Molecular Mass: 182.1766
Monoisotopic Mass: 182.06914219
SMILES and InChIs

SMILES:
n1(c(=O)n(c(c(c1=O)C=O)C)C)C
Canonical SMILES:
O=Cc1c(C)n(C)c(=O)n(c1=O)C
InChI:
InChI=1S/C8H10N2O3/c1-5-6(4-11)7(12)10(3)8(13)9(5)2/h4H,1-3H3
InChIKey:
VNXFLIBHSUIVBO-UHFFFAOYSA-N

Cite this record

CBID:11402 http://www.chembase.cn/molecule-11402.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,6-trimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
IUPAC Traditional name
1,3,4-trimethyl-2,6-dioxopyrimidine-5-carbaldehyde
Synonyms
1,3,6-Trimethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidine-5-carbaldehyde
CAS Number
23941-84-6
MDL Number
MFCD03043645
PubChem SID
160974709
PubChem CID
777442

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
008351 external link Add to cart Please log in.
Data Source Data ID
PubChem 777442 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.7772393  LogD (pH = 7.4) -0.7772393 
Log P -0.7772393  Molar Refractivity 46.7307 cm3
Polarizability 17.085938 Å3 Polar Surface Area 57.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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