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Molecule
Piribedil
CAS: 3605-01-4 · C16H18N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3605-01-4
- Molecular Formula
- C16H18N4O2
- Molecular Mass
- 298.35 g/mol
Identifiers
CAS Registry Number
3605-01-4
SMILES
c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChI Key
OQDPVLVUJFGPGQ-UHFFFAOYSA-N
InChI
InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2
Names and Synonyms
- Piribedil Common Name
- Pyrimidine, 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]- Synonym
- Pyrimidine, 2-(4-piperonyl-1-piperazinyl)- Synonym
- 2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]pyrimidine Synonym
- 1-(2-Pyrimidyl)-4-piperonylpiperazine Synonym
- 4-[3,4-(Methylenedioxy)benzyl]-1-(2-pyrimidinyl)piperazine Synonym
- ET 495 Synonym
- Piribedil Synonym
- Trivastal Synonym
- 1-(2-Pyrimidyl)-4-(3,4-methylenedioxybenzyl)piperazine Synonym
- Trivastan Synonym
- EU 4200 Synonym
- Pronoran Synonym
- 2-(4-(Benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)pyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.35 g/mol | CAS Common Chemistry |
| 298.34600000000006 g/mol | RDKit | |
| 298.346 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC=NC1N2CCN(CC3=CC=C4OCOC4=C3)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OQDPVLVUJFGPGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | Piribedil | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.720000000000006 Ų | RDKit |
| 50.72 Ų | RDKit | |
| 49.2 Ų | chempirical lib | |
| LogP | 1.5274999999999999 | RDKit |
| 1.5275 | RDKit | |
| 1.46 | chempirical lib | |
| Molar Refractivity | 82.08700000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 298.142975816 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
160
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100
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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.
External Resources
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MW = 298.35 g/mol. Edit any field — others recompute live.
