Back to Search
(1R,2S)-2-[[(2,4-Dimethyl-5-Pyrimidinyl)Oxy]Methyl]-2-(3-Fluorophenyl)-N-(5-Fluoro-2-Pyridinyl)Cyclopropanecarboxamide
CAS: 1369764-02-2 | C22H20F2N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1369764-02-2
Molecular Formula:
C22H20F2N4O2
Molecular Mass:
410.42 g/mol
Names and Synonyms:
(1R,2S)-2-[[(2,4-Dimethyl-5-Pyrimidinyl)Oxy]Methyl]-2-(3-Fluorophenyl)-N-(5-Fluoro-2-Pyridinyl)Cyclopropanecarboxamide
Cyclopropanecarboxamide, 2-[[(2,4-dimethyl-5-pyrimidinyl)oxy]methyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-, (1R,2S)-
(1R,2S)-2-[[(2,4-Dimethyl-5-pyrimidinyl)oxy]methyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)cyclopropanecarboxamide
Lemborexant
E 2006
Dayvigo
Identifiers:
SMILES:
Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(O)=Nc2ccc(F)cn2)c(C)n1
InChI:
InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 410.42 g/mol | CAS Common Chemistry |
| 410.4240000000001 g/mol | RDKit | |
| 410.15543232000005 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=NC=C(F)C=C1)C2CC2(C=3C=CC=C(F)C3)COC4=CN=C(N=C4C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MUGXRYIUWFITCP-PGRDOPGGSA-N | CAS Common Chemistry |
| Name | (1R,2S)-2-[[(2,4-Dimethyl-5-pyrimidinyl)oxy]methyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)cyclopropanecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 80.49 Ų | RDKit |
| LogP | 4.3915400000000036 | RDKit |
| Molar Refractivity | 107.10480000000004 | RDKit |
