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CID 45959193

PubChem CID
45959193
Structure
CID 45959193_small.png
Molecular Formula
Status
Non-live
Molecular Weight
470.6 g/mol
Dates
  • Create:
    2010-06-22

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45959193.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-tert-butylphenyl)-[4-[6-methyl-2-(4-methylphenyl)-5-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone

2.1.2 InChI

InChI=1S/C30H38N4O/c1-20(2)26-22(4)31-27(23-10-8-21(3)9-11-23)32-28(26)33-16-18-34(19-17-33)29(35)24-12-14-25(15-13-24)30(5,6)7/h8-15,20H,16-19H2,1-7H3

2.1.3 InChIKey

SRNHKVVBSPWPPL-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC=C(C=C1)C2=NC(=C(C(=N2)N3CCN(CC3)C(=O)C4=CC=C(C=C4)C(C)(C)C)C(C)C)C

2.2 Molecular Formula

C30H38N4O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
470.6 g/mol
Property Name
XLogP3-AA
Property Value
6.8
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
470.30456185 g/mol
Property Name
Monoisotopic Mass
Property Value
470.30456185 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.3 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
679
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