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N-Cycloheptyl-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine

PubChem CID
44433830
Structure
N-Cycloheptyl-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine_small.png
N-Cycloheptyl-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine_3D_Structure.png
Molecular Formula
Synonyms
  • 917896-45-8
  • CHEMBL393269
  • N-Cycloheptyl-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
  • N-cycloheptyl-2-methyl-5-(4-(trifluoromethyl)phenyl)pyrimidin-4-amine
  • SCHEMBL3111419
Molecular Weight
349.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2009-11-19
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-Cycloheptyl-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-cycloheptyl-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C19H22F3N3/c1-13-23-12-17(14-8-10-15(11-9-14)19(20,21)22)18(24-13)25-16-6-4-2-3-5-7-16/h8-12,16H,2-7H2,1H3,(H,23,24,25)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

SJNRBFZSVFFMJR-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC1=NC=C(C(=N1)NC2CCCCCC2)C3=CC=C(C=C3)C(F)(F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C19H22F3N3
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

917896-45-8

2.3.2 ChEMBL ID

2.3.3 DSSTox Substance ID

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
349.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
5.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
349.17658220 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
349.17658220 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
37.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
399
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Patents

6.1 Depositor-Supplied Patent Identifiers

7 Biological Test Results

7.1 BioAssay Results

8 Classification

8.1 ChEMBL Target Tree

8.2 EPA DSSTox Classification

8.3 PFAS and Fluorinated Organic Compounds in PubChem

8.4 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. EPA DSSTox
    N-Cycloheptyl-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
    https://comptox.epa.gov/dashboard/DTXSID20659074
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. Wikidata
    N-Cycloheptyl-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
    https://www.wikidata.org/wiki/Q82575609
  4. PubChem
  5. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS