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67130-66-9 molecular structure
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6-amino-5-(2-chloroacetyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 72327
Molecular Formular: C8H10ClN3O3
Molecular Mass: 231.6363
Monoisotopic Mass: 231.04106888
SMILES and InChIs

SMILES:
n1(c(=O)n(c(c(c1=O)C(=O)CCl)N)C)C
Canonical SMILES:
ClCC(=O)c1c(N)n(C)c(=O)n(c1=O)C
InChI:
InChI=1S/C8H10ClN3O3/c1-11-6(10)5(4(13)3-9)7(14)12(2)8(11)15/h3,10H2,1-2H3
InChIKey:
QZIHPCABEPSLMA-UHFFFAOYSA-N

Cite this record

CBID:72327 http://www.chembase.cn/molecule-72327.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-5-(2-chloroacetyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
6-amino-5-(2-chloroacetyl)-1,3-dimethylpyrimidine-2,4-dione
Synonyms
6-Amino-5-(chloroacetyl)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione
6-Amino-5-(2-chloro-acetyl)-1,3-dimethyl-1H-pyrimidine-2,4-dione
6-amino-5-(2-chloroacetyl)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione
CAS Number
67130-66-9
MDL Number
MFCD04606703
PubChem SID
162037358
PubChem CID
254701

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 254701 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.343724  H Acceptors
H Donor LogD (pH = 5.5) -0.45500857 
LogD (pH = 7.4) -0.45492685  Log P -0.4549258 
Molar Refractivity 63.0773 cm3 Polarizability 20.175215 Å3
Polar Surface Area 83.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
185 - 187°C expand Show data source
Hydrophobicity(logP)
0.188 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
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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