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Fimasartan
CAS: 247257-48-3 | C27H31N7OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
247257-48-3
Molecular Formula:
C27H31N7OS
Molecular Mass:
501.66 g/mol
Names and Synonyms:
Fimasartan
5-Pyrimidineethanethioamide, 2-butyl-1,6-dihydro-N,N,4-trimethyl-6-oxo-1-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-
5-Pyrimidineethanethioamide, 2-butyl-1,6-dihydro-N,N,4-trimethyl-6-oxo-1-[[2′-(1H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-
2-Butyl-1,6-dihydro-N,N,4-trimethyl-6-oxo-1-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-5-pyrimidineethanethioamide
2-n-Butyl-5-dimethylaminothiocarbonylmethyl-6-methyl-3-[[2′-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]pyrimidin-4(3H)-one
Fimasartan
Kanarb
2-[2-Butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N,N-dimethylethanethioamide
Identifiers:
SMILES:
CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChI:
InChI=1S/C27H31N7OS/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26/h7-10,12-15H,5-6,11,16-17H2,1-4H3,(H,29,30,31,32)
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 | 501.66 g/mol | CAS Common Chemistry |
| 501.6600000000002 g/mol | RDKit | |
| 501.2310796120001 g/mol | RDKit | |
| 502.661 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C(=C(N=C(N1CC=2C=CC(=CC2)C=3C=CC=CC3C4=NN=NN4)CCCC)C)CC(=S)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C27H31N7OS/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26/h7-10,12-15H,5-6,11,16-17H2,1-4H3,(H,29,30,31,32) | CAS Common Chemistry |
| InChI Key | InChIKey=AMEROGPZOLAFBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fimasartan | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| 8 | chempirical lib | |
| Hydrogen Bond Donors | 1 | RDKit |
| 2 | chempirical lib | |
| Rotatable Bonds | 9 | RDKit |
| 10 | chempirical lib | |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 92.59 Ų | RDKit |
| 125.19 Ų | chempirical lib | |
| LogP | 4.221220000000003 | RDKit |
| 4.2212 | RDKit | |
| 3.77 | chempirical lib | |
| Molar Refractivity | 145.98669999999976 | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib |
