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849470-61-7 molecular structure
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4-(4-fluorophenyl)-2-methanesulfonyl-6-(propan-2-yl)pyrimidine-5-carbaldehyde

ChemBase ID: 169189
Molecular Formular: C15H15FN2O3S
Molecular Mass: 322.3546032
Monoisotopic Mass: 322.07874157
SMILES and InChIs

SMILES:
n1c(nc(c(c1c1ccc(cc1)F)C=O)C(C)C)S(=O)(=O)C
Canonical SMILES:
O=Cc1c(nc(nc1C(C)C)S(=O)(=O)C)c1ccc(cc1)F
InChI:
InChI=1S/C15H15FN2O3S/c1-9(2)13-12(8-19)14(10-4-6-11(16)7-5-10)18-15(17-13)22(3,20)21/h4-9H,1-3H3
InChIKey:
GVZFJSDYLVRTLG-UHFFFAOYSA-N

Cite this record

CBID:169189 http://www.chembase.cn/molecule-169189.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-fluorophenyl)-2-methanesulfonyl-6-(propan-2-yl)pyrimidine-5-carbaldehyde
IUPAC Traditional name
4-(4-fluorophenyl)-6-isopropyl-2-methanesulfonylpyrimidine-5-carbaldehyde
Synonyms
4-(4-Fluorophenyl)-6-(1-methylethyl)-2-(methylsulfonyl)-5-pyrimidinecarboxaldehyde
4-(4-Fluorophenyl)-5-formyl-6-isopropyl-2-methylsulfonylpyrimidine
CAS Number
849470-61-7
PubChem SID
162263321
PubChem CID
29980392

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC F595350 external link Add to cart
PubChem 29980392 external link
Data Source Data ID Price
TRC
F595350 external link Add to cart Please log in.
Data Source Data ID
PubChem 29980392 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.04846  H Acceptors
H Donor LogD (pH = 5.5) 2.8320024 
LogD (pH = 7.4) 2.8320024  Log P 2.8320024 
Molar Refractivity 82.0294 cm3 Polarizability 32.51842 Å3
Polar Surface Area 76.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid 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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PATENTS

PATENTS

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INTERNET

INTERNET

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