CID 4516410
PubChem CID
4516410
Structure
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
534.2 g/mol
Dates
- Create:2005-09-15
Chemical Structure Depiction
2-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
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)
OIXLSQKCNFGEBH-UHFFFAOYSA-N
CC1=CC(=C(C(=C1)Br)NC(=O)CSC2=NC(=O)C(=C(N2)C3=CC=CC=C3)C#N)Br
C20H14Br2N4O2S
Property Name
Property Value
Reference
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
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CONTENTS