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4269-94-7 molecular structure
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6-iodo-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 294446
Molecular Formular: C4H3IN2O2
Molecular Mass: 237.98329
Monoisotopic Mass: 237.92392535
SMILES and InChIs

SMILES:
O=c1[nH]c(=O)cc([nH]1)I
Canonical SMILES:
Ic1cc(=O)[nH]c(=O)[nH]1
InChI:
InChI=1S/C4H3IN2O2/c5-2-1-3(8)7-4(9)6-2/h1H,(H2,6,7,8,9)
InChIKey:
KSLZHGYKGYWHOO-UHFFFAOYSA-N

Cite this record

CBID:294446 http://www.chembase.cn/molecule-294446.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-iodo-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
6-iodo-1,3-dihydropyrimidine-2,4-dione
Synonyms
6-Iodouracil
CAS Number
4269-94-7
PubChem SID
180679977
PubChem CID
96083

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD9400 Please log in.
Data Source Data ID
PubChem 96083 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.586667  H Acceptors
H Donor LogD (pH = 5.5) 0.79635096 
LogD (pH = 7.4) 0.7695715  Log P 0.79670346 
Molar Refractivity 47.675 cm3 Polarizability 15.091953 Å3
Polar Surface Area 58.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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