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55441-70-8 molecular structure
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6-amino-1-methyl-5-(methylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 160302
Molecular Formular: C6H10N4O2
Molecular Mass: 170.1692
Monoisotopic Mass: 170.08037558
SMILES and InChIs

SMILES:
[nH]1c(=O)n(c(c(c1=O)NC)N)C
Canonical SMILES:
Cn1c(N)c(NC)c(=O)[nH]c1=O
InChI:
InChI=1S/C6H10N4O2/c1-8-3-4(7)10(2)6(12)9-5(3)11/h8H,7H2,1-2H3,(H,9,11,12)
InChIKey:
VCMTXXSJNFBMBV-UHFFFAOYSA-N

Cite this record

CBID:160302 http://www.chembase.cn/molecule-160302.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-1-methyl-5-(methylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
6-amino-1-methyl-5-(methylamino)-3H-pyrimidine-2,4-dione
Synonyms
6-Amino-1-methyl-5-(methylamino)-2,4(1H,3H)-pyrimidinedione
6-Amino-1-methyl-5-(methylamino)uracil
CAS Number
55441-70-8
PubChem SID
162254437
PubChem CID
4133025

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A616940 external link Add to cart
PubChem 4133025 external link
Data Source Data ID Price
TRC
A616940 external link Add to cart Please log in.
Data Source Data ID
PubChem 4133025 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.439578  H Acceptors
H Donor LogD (pH = 5.5) -1.5855037 
LogD (pH = 7.4) -1.5881562  Log P -1.5842391 
Molar Refractivity 52.2015 cm3 Polarizability 15.628333 Å3
Polar Surface Area 87.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF expand Show data source
DMSO expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>300°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Mueller, C., et al.: J. Med. Chem., 45, 3440 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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