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Molecule
Pimavanserin Tartrate
CAS: 706782-28-7 · C29H40FN3O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 706782-28-7
- Molecular Formula
- C29H40FN3O8
- Molecular Mass
- 577.65 g/mol
Identifiers
CAS Registry Number
706782-28-7
SMILES
CC(C)COc1ccc(CN=C(O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChI Key
XTTVNKCYECPJOF-LREBCSMRSA-N
InChI
InChI=1S/C25H34FN3O2.C4H6O6/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21;5-1(3(7)8)2(6)4(9)10/h4-11,19,23H,12-18H2,1-3H3,(H,27,30);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
Names and Synonyms
- Pimavanserin Tartrate Common Name
- Urea, N-[(4-fluorophenyl)methyl]-N-(1-methyl-4-piperidinyl)-N′-[[4-(2-methylpropoxy)phenyl]methyl]-, (2R,3R)-2,3-dihydroxybutanedioate (2:1) Synonym
- Pimavanserin tartrate Synonym
- ACP 103 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 577.65 g/mol | CAS Common Chemistry |
| 577.6500000000004 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C(O)C(=O)O.O=C(NCC1=CC=C(OCC(C)C)C=C1)N(CC2=CC=C(F)C=C2)C3CCN(C)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C25H34FN3O2.C4H6O6/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21;5-1(3(7)8)2(6)4(9)10/h4-11,19,23H,12-18H2,1-3H3,(H,27,30);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XTTVNKCYECPJOF-LREBCSMRSA-N | CAS Common Chemistry |
| Name | Pimavanserin tartrate | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 163.36 Ų | RDKit |
| 162.9 Ų | chempirical lib | |
| LogP | 2.7483 | RDKit |
| Molar Refractivity | 150.2899999999999 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4828 | RDKit |
| 0.48 | chempirical lib | |
| Exact Mass | 577.2799434599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
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MW = 577.65 g/mol. Edit any field — others recompute live.
