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CID 28470231

PubChem CID
28470231
Structure
CID 28470231_small.png
Molecular Formula
Status
Non-live
Molecular Weight
238.70 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28470231.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-chloro-6-(4-methylpiperazin-4-ium-1-yl)pyrimidine-5-carbonitrile

2.1.2 InChI

InChI=1S/C10H12ClN5/c1-15-2-4-16(5-3-15)10-8(6-12)9(11)13-7-14-10/h7H,2-5H2,1H3/p+1

2.1.3 InChIKey

BGGLINRACIOMHJ-UHFFFAOYSA-O

2.1.4 SMILES

C[NH+]1CCN(CC1)C2=C(C(=NC=N2)Cl)C#N

2.2 Molecular Formula

C10H13ClN5+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
238.70 g/mol
Property Name
XLogP3-AA
Property Value
1.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
238.0859481 g/mol
Property Name
Monoisotopic Mass
Property Value
238.0859481 g/mol
Property Name
Topological Polar Surface Area
Property Value
57.3 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
280
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