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CID 45937478

PubChem CID
45937478
Structure
CID 45937478_small.png
Molecular Formula
Status
Non-live
Molecular Weight
406.5 g/mol
Dates
  • Create:
    2010-06-22

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45937478.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-(4-aminophenyl)-N-(2,4-dimethylphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide

2.1.2 InChI

InChI=1S/C23H26N4OS/c1-14-5-10-19(15(2)13-14)26-22(28)20-16(3)25-23-27(11-4-12-29-23)21(20)17-6-8-18(24)9-7-17/h5-10,13,21H,4,11-12,24H2,1-3H3,(H,26,28)

2.1.3 InChIKey

AMEARTXPTOTJSX-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC(=C(C=C1)NC(=O)C2=C(N=C3N(C2C4=CC=C(C=C4)N)CCCS3)C)C

2.2 Molecular Formula

C23H26N4OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
406.5 g/mol
Property Name
XLogP3-AA
Property Value
3.5
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
3
Property Name
Exact Mass
Property Value
406.18273264 g/mol
Property Name
Monoisotopic Mass
Property Value
406.18273264 g/mol
Property Name
Topological Polar Surface Area
Property Value
96 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
682
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