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Pimavanserin
CAS: 706779-91-1 | C25H34FN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
706779-91-1
Molecular Formula:
C25H34FN3O2
Molecular Mass:
427.56 g/mol
Names and Synonyms:
Pimavanserin
Urea, N-[(4-fluorophenyl)methyl]-N-(1-methyl-4-piperidinyl)-N′-[[4-(2-methylpropoxy)phenyl]methyl]-
N-[(4-Fluorophenyl)methyl]-N-(1-methyl-4-piperidinyl)-N′-[[4-(2-methylpropoxy)phenyl]methyl]urea
Pimavanserin
N-(4-Fluorobenzyl)-N-(1-methylpiperidin-4-yl)-N′-[[4-(2-methylpropyloxy)phenyl]methyl]carbamide
Nuplazid
1-[(4-Fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
1-(4-Fluorobenzyl)-3-(4-isobutoxybenzyl)-1-(1-methylpiperidin-4-yl)urea
Identifiers:
SMILES:
CC(C)COc1ccc(CN=C(O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChI:
InChI=1S/C25H34FN3O2/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/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)
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 |
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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 | 427.56 g/mol | CAS Common Chemistry |
| 427.5640000000002 g/mol | RDKit | |
| 427.263505548 g/mol | RDKit | |
| Canonical SMILES | 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/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/h4-11,19,23H,12-18H2,1-3H3,(H,27,30) | CAS Common Chemistry |
| InChI Key | InChIKey=RKEWSXXUOLRFBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pimavanserin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.300000000000004 Ų | RDKit |
| LogP | 4.870900000000004 | RDKit |
| Molar Refractivity | 123.00480000000006 | RDKit |
