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(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenyl-N-pyridin-2-ylcyclopropane-1-carboxamide

PubChem CID
67473934
Structure
(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenyl-N-pyridin-2-ylcyclopropane-1-carboxamide_small.png
(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenyl-N-pyridin-2-ylcyclopropane-1-carboxamide_3D_Structure.png
Molecular Formula
Synonyms
  • CHEMBL3585943
  • SCHEMBL2610538
  • BDBM50094005
Molecular Weight
374.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2012-11-30
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenyl-N-pyridin-2-ylcyclopropane-1-carboxamide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenyl-N-pyridin-2-ylcyclopropane-1-carboxamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C22H22N4O2/c1-15-19(13-24-16(2)25-15)28-14-22(17-8-4-3-5-9-17)12-18(22)21(27)26-20-10-6-7-11-23-20/h3-11,13,18H,12,14H2,1-2H3,(H,23,26,27)/t18-,22+/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

JJRXBWSNWRJYKQ-PGRDOPGGSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC1=NC(=NC=C1OC[C@]2(C[C@H]2C(=O)NC3=CC=CC=N3)C4=CC=CC=C4)C
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C22H22N4O2
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
374.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
374.17427596 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
374.17427596 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
77Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
28
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
539
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
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 2019.01.04)

5 Patents

5.1 Depositor-Supplied Patent Identifiers

5.2 WIPO PATENTSCOPE

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 ChEMBL Target Tree

7.2 MolGenie Organic Chemistry Ontology

8 Information Sources

CONTENTS