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53681-48-4 molecular structure
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6-amino-3-methyl-1-propyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 232235
Molecular Formular: C8H13N3O2
Molecular Mass: 183.20772
Monoisotopic Mass: 183.10077667
SMILES and InChIs

SMILES:
c1(=O)n(c(cc(=O)n1C)N)CCC
Canonical SMILES:
Cn1c(=O)n(CCC)c(cc1=O)N
InChI:
InChI=1S/C8H13N3O2/c1-3-4-11-6(9)5-7(12)10(2)8(11)13/h5H,3-4,9H2,1-2H3
InChIKey:
WPDWDWXAXRTNAQ-UHFFFAOYSA-N

Cite this record

CBID:232235 http://www.chembase.cn/molecule-232235.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-3-methyl-1-propyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
6-amino-3-methyl-1-propylpyrimidine-2,4-dione
Synonyms
6-Amino-3-methyl-1-propyl-1H-pyrimidine-2,4-dione
CAS Number
53681-48-4
MDL Number
MFCD01677162
PubChem SID
164288145
PubChem CID
104563

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-06434 external link Add to cart Please log in.
Data Source Data ID
PubChem 104563 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.031551108  LogD (pH = 7.4) -0.029829852 
Log P -0.029807862  Molar Refractivity 57.9713 cm3
Polarizability 18.106443 Å3 Polar Surface Area 66.64 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
166 - 168°C expand Show data source
Hydrophobicity(logP)
0.287 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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