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67130-67-0 molecular structure
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6-amino-5-(2-chloroacetyl)-1-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 249530
Molecular Formular: C8H10ClN3O3
Molecular Mass: 231.6363
Monoisotopic Mass: 231.04106888
SMILES and InChIs

SMILES:
c1(n(c(=O)[nH]c(=O)c1C(=O)CCl)CC)N
Canonical SMILES:
ClCC(=O)c1c(=O)[nH]c(=O)n(c1N)CC
InChI:
InChI=1S/C8H10ClN3O3/c1-2-12-6(10)5(4(13)3-9)7(14)11-8(12)15/h2-3,10H2,1H3,(H,11,14,15)
InChIKey:
XVUGGWIEWONRKX-UHFFFAOYSA-N

Cite this record

CBID:249530 http://www.chembase.cn/molecule-249530.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-5-(2-chloroacetyl)-1-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
6-amino-5-(2-chloroacetyl)-1-ethyl-3H-pyrimidine-2,4-dione
Synonyms
6-amino-5-(chloroacetyl)-1-ethylpyrimidine-2,4(1H,3H)-dione
CAS Number
67130-67-0
MDL Number
MFCD06655881
PubChem SID
164305440
PubChem CID
4962458

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-13475 external link Add to cart Please log in.
Data Source Data ID
PubChem 4962458 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.169947  H Acceptors
H Donor LogD (pH = 5.5) -0.32196558 
LogD (pH = 7.4) -0.32902515  Log P -0.3217939 
Molar Refractivity 62.9292 cm3 Polarizability 20.175215 Å3
Polar Surface Area 92.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
16 - 18°C expand Show data source
Hydrophobicity(logP)
0.169 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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