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CID 44776578

PubChem CID
44776578
Structure
CID 44776578_small.png
Molecular Formula
Status
Non-live
Molecular Weight
297.35 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44776578.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-amino-2-[benzyl(4-hydroxybutyl)amino]pyrimidine-5-carbonitrile

2.1.2 InChI

InChI=1S/C16H19N5O/c17-10-14-11-19-16(20-15(14)18)21(8-4-5-9-22)12-13-6-2-1-3-7-13/h1-3,6-7,11,22H,4-5,8-9,12H2,(H2,18,19,20)

2.1.3 InChIKey

KFMOMPMXMLJOPZ-UHFFFAOYSA-N

2.1.4 SMILES

C1=CC=C(C=C1)CN(CCCCO)C2=NC=C(C(=N2)N)C#N

2.2 Molecular Formula

C16H19N5O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
297.35 g/mol
Property Name
XLogP3-AA
Property Value
2.1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
297.15896025 g/mol
Property Name
Monoisotopic Mass
Property Value
297.15896025 g/mol
Property Name
Topological Polar Surface Area
Property Value
99.1 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
363
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