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Molecule
(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
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Basic Information
- CAS Registry Number
- 1369764-02-2
- Molecular Formula
- C22H20F2N4O2
- Molecular Mass
- 410.42 g/mol
Identifiers
CAS Registry Number
1369764-02-2
SMILES
Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(O)=Nc2ccc(F)cn2)c(C)n1
InChI Key
MUGXRYIUWFITCP-PGRDOPGGSA-N
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
Names and Synonyms
- (1R,2S)-2-[[(2,4-Dimethyl-5-Pyrimidinyl)Oxy]Methyl]-2-(3-Fluorophenyl)-N-(5-Fluoro-2-Pyridinyl)Cyclopropanecarboxamide Systematic Name
- Cyclopropanecarboxamide, 2-[[(2,4-dimethyl-5-pyrimidinyl)oxy]methyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-, (1R,2S)- Synonym
- (1R,2S)-2-[[(2,4-Dimethyl-5-pyrimidinyl)oxy]methyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)cyclopropanecarboxamide Synonym
- Lemborexant Synonym
- E 2006 Synonym
- Dayvigo Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 410.42 g/mol | CAS Common Chemistry |
| 410.4240000000001 g/mol | RDKit | |
| 410.424 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 |
| 78.9 Ų | chempirical lib | |
| LogP | 4.3915400000000036 | RDKit |
| 4.3915 | RDKit | |
| Molar Refractivity | 107.10480000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 410.15543232000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 410.42 g/mol. Edit any field — others recompute live.
