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Urapidil
CAS: 34661-75-1 | C20H29N5O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34661-75-1
Molecular Formula:
C20H29N5O3
Molecular Mass:
387.48 g/mol
Names and Synonyms:
Urapidil
2,4(1H,3H)-Pyrimidinedione, 6-[[3-[4-(2-methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyl-
6-[[3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione
Urapidil
Ebrantil
BKU
Mediatensyl
B 66256
Eupressyl
Uraprene
NSC 310405
Uropidil
Identifiers:
SMILES:
COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1
InChI:
InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3
Key Properties
Melting Point
156-158 °C
CAS Common Chemistry
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 |
|---|
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 | 387.48 g/mol | CAS Common Chemistry |
| 387.48400000000015 g/mol | RDKit | |
| 387.227039788 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(NCCCN2CCN(C=3C=CC=CC3OC)CC2)N(C(=O)N1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ICMGLRUYEQNHPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-158 °C | CAS Common Chemistry |
| Name | Urapidil | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 71.74000000000001 Ų | RDKit |
| LogP | 0.7168000000000008 | RDKit |
| Molar Refractivity | 111.67770000000007 | RDKit |
