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CID 42599937

PubChem CID
42599937
Structure
CID 42599937_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
517.4 g/mol
Dates
  • Create:
    2009-06-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42599937.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-4-one

2.1.2 InChI

InChI=1S/C22H17F6N3O3S/c1-2-17-18(9-13-7-14(21(23,24)25)10-15(8-13)22(26,27)28)29-20(30-19(17)32)35-11-12-3-5-16(6-4-12)31(33)34/h3-8,10H,2,9,11H2,1H3,(H,29,30,32)

2.1.3 InChIKey

ZEWLQOODLJVDAO-UHFFFAOYSA-N

2.1.4 SMILES

Isomeric SMILES
CCC1=C(NC(=NC1=O)SCC2=CC=C(C=C2)[N+](=O)[O-])CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

2.2 Molecular Formula

C22H17F6N3O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
517.4 g/mol
Property Name
XLogP3-AA
Property Value
6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
517.08948156 g/mol
Property Name
Monoisotopic Mass
Property Value
517.08948156 g/mol
Property Name
Topological Polar Surface Area
Property Value
113A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
838
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS