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91260-72-9 molecular structure
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5,6-diamino-1-butyl-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 233333
Molecular Formular: C9H16N4O2
Molecular Mass: 212.24894
Monoisotopic Mass: 212.12732577
SMILES and InChIs

SMILES:
n1(c(=O)n(c(=O)c(c1N)N)C)CCCC
Canonical SMILES:
Cn1c(=O)n(CCCC)c(c(c1=O)N)N
InChI:
InChI=1S/C9H16N4O2/c1-3-4-5-13-7(11)6(10)8(14)12(2)9(13)15/h3-5,10-11H2,1-2H3
InChIKey:
OWZSVHVLJNZPOK-UHFFFAOYSA-N

Cite this record

CBID:233333 http://www.chembase.cn/molecule-233333.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6-diamino-1-butyl-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
5,6-diamino-1-butyl-3-methylpyrimidine-2,4-dione
Synonyms
5,6-diamino-1-butyl-3-methylpyrimidine-2,4(1H,3H)-dione
CAS Number
91260-72-9
MDL Number
MFCD06335080
PubChem SID
164289243
PubChem CID
2114038

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-08014 external link Add to cart Please log in.
Data Source Data ID
PubChem 2114038 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.46963313  LogD (pH = 7.4) -0.46924934 
Log P -0.46924445  Molar Refractivity 66.1972 cm3
Polarizability 21.092361 Å3 Polar Surface Area 92.66 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.111 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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