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CID 4516410

PubChem CID
4516410
Structure
CID 4516410_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
534.2 g/mol
Dates
  • Create:
    2005-09-15

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 4516410.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide

2.1.2 InChI

InChI=1S/C20H14Br2N4O2S/c1-11-7-14(21)18(15(22)8-11)24-16(27)10-29-20-25-17(12-5-3-2-4-6-12)13(9-23)19(28)26-20/h2-8H,10H2,1H3,(H,24,27)(H,25,26,28)

2.1.3 InChIKey

OIXLSQKCNFGEBH-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC(=C(C(=C1)Br)NC(=O)CSC2=NC(=O)C(=C(N2)C3=CC=CC=C3)C#N)Br

2.2 Molecular Formula

C20H14Br2N4O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
534.2 g/mol
Property Name
XLogP3-AA
Property Value
4.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
533.91837 g/mol
Property Name
Monoisotopic Mass
Property Value
531.92042 g/mol
Property Name
Topological Polar Surface Area
Property Value
120 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
758
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