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CID 46121290

PubChem CID
46121290
Structure
CID 46121290_small.png
Molecular Formula
Status
Non-live
Molecular Weight
515.6 g/mol
Dates
  • Create:
    2010-06-22

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46121290.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide

2.1.2 InChI

InChI=1S/C28H26FN5O2S/c1-18-24(26(35)31-20-8-3-2-4-9-20)25(34-16-7-17-37-28(34)30-18)19-12-14-21(15-13-19)32-27(36)33-23-11-6-5-10-22(23)29/h2-6,8-15,25H,7,16-17H2,1H3,(H,31,35)(H2,32,33,36)

2.1.3 InChIKey

DQGFKNATNRNNLM-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(C(N2CCCSC2=N1)C3=CC=C(C=C3)NC(=O)NC4=CC=CC=C4F)C(=O)NC5=CC=CC=C5

2.2 Molecular Formula

C28H26FN5O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
515.6 g/mol
Property Name
XLogP3-AA
Property Value
4.2
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
515.17912442 g/mol
Property Name
Monoisotopic Mass
Property Value
515.17912442 g/mol
Property Name
Topological Polar Surface Area
Property Value
111 A^2
Property Name
Heavy Atom Count
Property Value
37
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
897
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
1
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