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Molecule
Pimobendan
CAS: 74150-27-9 · C19H18N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74150-27-9
- Molecular Formula
- C19H18N4O2
- Molecular Mass
- 334.38 g/mol
Identifiers
CAS Registry Number
74150-27-9
SMILES
COc1ccc(-c2nc3cc(C4=NN=C(O)CC4C)ccc3[nH]2)cc1
InChI Key
GLBJJMFZWDBELO-UHFFFAOYSA-N
InChI
InChI=1S/C19H18N4O2/c1-11-9-17(24)22-23-18(11)13-5-8-15-16(10-13)21-19(20-15)12-3-6-14(25-2)7-4-12/h3-8,10-11H,9H2,1-2H3,(H,20,21)(H,22,24)
Names and Synonyms
- Pimobendan Synonym
- 3(2H)-Pyridazinone, 4,5-dihydro-6-[2-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-5-methyl- Synonym
- 3(2H)-Pyridazinone, 4,5-dihydro-6-[2-(4-methoxyphenyl)-1H-benzimidazol-5-yl]-5-methyl- Synonym
- 4,5-Dihydro-6-[2-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-5-methyl-3(2H)-pyridazinone Synonym
- UD-CG 115 Synonym
- UD-CG 115BS Synonym
- dl-Pimobendan Synonym
- Racemic pimobendan Synonym
- Pimobendan Synonym
- Vetmedin Synonym
- Acardi Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.38 g/mol | CAS Common Chemistry |
| 334.379 g/mol | RDKit | |
| Canonical SMILES | O=C1NN=C(C=2C=CC=3N=C(NC3C2)C=4C=CC(OC)=CC4)C(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H18N4O2/c1-11-9-17(24)22-23-18(11)13-5-8-15-16(10-13)21-19(20-15)12-3-6-14(25-2)7-4-12/h3-8,10-11H,9H2,1-2H3,(H,20,21)(H,22,24) | CAS Common Chemistry |
| InChI Key | InChIKey=GLBJJMFZWDBELO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pimobendan | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 82.86000000000001 Ų | RDKit |
| 82.86 Ų | RDKit | |
| 78.57 Ų | chempirical lib | |
| LogP | 3.938900000000002 | RDKit |
| 3.9389 | RDKit | |
| Molar Refractivity | 98.46350000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 334.142975816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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.
External Resources
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MW = 334.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H18N4O2.
