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4116-38-5 molecular structure
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1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

ChemBase ID: 17390
Molecular Formular: C7H8N2O4
Molecular Mass: 184.14942
Monoisotopic Mass: 184.04840675
SMILES and InChIs

SMILES:
c1(n(c(=O)n(c(=O)c1)C)C)C(=O)O
Canonical SMILES:
O=c1cc(C(=O)O)n(c(=O)n1C)C
InChI:
InChI=1S/C7H8N2O4/c1-8-4(6(11)12)3-5(10)9(2)7(8)13/h3H,1-2H3,(H,11,12)
InChIKey:
ZXDYFTWNWCMEOS-UHFFFAOYSA-N

Cite this record

CBID:17390 http://www.chembase.cn/molecule-17390.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
IUPAC Traditional name
1,3-dimethyl-2,6-dioxopyrimidine-4-carboxylic acid
Synonyms
1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-pyrimidine-4-carboxylic acid
1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
CAS Number
4116-38-5
MDL Number
MFCD00090746
PubChem SID
160980697
PubChem CID
5025211

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5025211 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1154847  H Acceptors
H Donor LogD (pH = 5.5) -3.1365738 
LogD (pH = 7.4) -4.239479  Log P -0.78031236 
Molar Refractivity 43.068 cm3 Polarizability 15.808021 Å3
Polar Surface Area 77.92 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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