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149981-39-5 molecular structure
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N-(6-amino-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methyl-4-sulfamoylbenzamide

ChemBase ID: 160483
Molecular Formular: C13H15N5O5S
Molecular Mass: 353.3537
Monoisotopic Mass: 353.07938961
SMILES and InChIs

SMILES:
[nH]1c(=O)n(c(c(c1=O)N(C(=O)c1ccc(cc1)S(=O)(=O)N)C)N)C
Canonical SMILES:
O=C(N(c1c(=O)[nH]c(=O)n(c1N)C)C)c1ccc(cc1)S(=O)(=O)N
InChI:
InChI=1S/C13H15N5O5S/c1-17(9-10(14)18(2)13(21)16-11(9)19)12(20)7-3-5-8(6-4-7)24(15,22)23/h3-6H,14H2,1-2H3,(H2,15,22,23)(H,16,19,21)
InChIKey:
WZYBOBQSBKKFQV-UHFFFAOYSA-N

Cite this record

CBID:160483 http://www.chembase.cn/molecule-160483.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(6-amino-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methyl-4-sulfamoylbenzamide
IUPAC Traditional name
N-(6-amino-1-methyl-2,4-dioxo-3H-pyrimidin-5-yl)-N-methyl-4-sulfamoylbenzamide
Synonyms
4-(Aminosulfonyl)-N-(6-amino-1,2,3,4-tetrahydro-1-methyl-2,4-dioxo-5-pyrimidinyl)-N-methylBenzamide
6-Amino-5-(4-sulfonamidobenzoyl)-N-(methylamino)-1-methyluracil
CAS Number
149981-39-5
PubChem SID
162254618
PubChem CID
3387167

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A629325 external link Add to cart
PubChem 3387167 external link
Data Source Data ID Price
TRC
A629325 external link Add to cart Please log in.
Data Source Data ID
PubChem 3387167 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.866996  H Acceptors
H Donor LogD (pH = 5.5) -1.5144134 
LogD (pH = 7.4) -1.5283995  Log P -1.5140916 
Molar Refractivity 94.5958 cm3 Polarizability 32.294407 Å3
Polar Surface Area 155.9 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • J. Med. Chem., 38, 2639 (1993)
  • • Biochem. Biophys. Res. Commun., 198, 626 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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