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686267-35-6 molecular structure
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1-benzyl-7-(methylsulfanyl)-1H,2H,4H-pyrimido[4,5-d][1,3]oxazine-2,4-dione

ChemBase ID: 53360
Molecular Formular: C14H11N3O3S
Molecular Mass: 301.32044
Monoisotopic Mass: 301.05211223
SMILES and InChIs

SMILES:
n1c(nc2c(c1)c(=O)oc(=O)n2Cc1ccccc1)SC
Canonical SMILES:
CSc1ncc2c(n1)n(Cc1ccccc1)c(=O)oc2=O
InChI:
InChI=1S/C14H11N3O3S/c1-21-13-15-7-10-11(16-13)17(14(19)20-12(10)18)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKey:
DZJDHZOCTGDHQL-UHFFFAOYSA-N

Cite this record

CBID:53360 http://www.chembase.cn/molecule-53360.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-7-(methylsulfanyl)-1H,2H,4H-pyrimido[4,5-d][1,3]oxazine-2,4-dione
IUPAC Traditional name
1-benzyl-7-(methylsulfanyl)pyrimido[4,5-d][1,3]oxazine-2,4-dione
Synonyms
1-Benzyl-7-(methylthio)-1H-pyrimido-[4,5-d][1,3]oxazine-2,4-dione
CAS Number
686267-35-6
MDL Number
MFCD17011931
PubChem SID
162058123
PubChem CID
49758057

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 49758057 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.042596  LogD (pH = 7.4) 3.0425978 
Log P 3.0425978  Molar Refractivity 79.2375 cm3
Polarizability 29.831327 Å3 Polar Surface Area 72.39 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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