Back to Search
6-[[5-Fluoro-2-[(3,4,5-Trimethoxyphenyl)Amino]-4-Pyrimidinyl]Amino]-2,2-Dimethyl-2H-Pyrido[3,2-B]-1,4-Oxazin-3(4H)-One
CAS: 841290-80-0 | C22H23FN6O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
841290-80-0
Molecular Formula:
C22H23FN6O5
Molecular Mass:
470.46 g/mol
Names and Synonyms:
6-[[5-Fluoro-2-[(3,4,5-Trimethoxyphenyl)Amino]-4-Pyrimidinyl]Amino]-2,2-Dimethyl-2H-Pyrido[3,2-B]-1,4-Oxazin-3(4H)-One
2H-Pyrido[3,2-b]-1,4-oxazin-3(4H)-one, 6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-
6-[[5-Fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-one
R 406
Tamatinib
R 406 (free base)
Tamatinib (free base)
Identifiers:
SMILES:
COc1cc(Nc2ncc(F)c(N=c3ccc4c([nH]3)N=C(O)C(C)(C)O4)n2)cc(OC)c1OC
InChI:
InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)
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 |
|---|
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 | 470.46 g/mol | CAS Common Chemistry |
| 470.4610000000003 g/mol | RDKit | |
| 470.17139605599994 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2=NC(=CC=C2OC1(C)C)NC3=NC(=NC=C3F)NC4=CC(OC)=C(OC)C(OC)=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30) | CAS Common Chemistry |
| InChI Key | InChIKey=NHHQJBCNYHBUSI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-[[5-Fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl-2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-one | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 135.47 Ų | RDKit |
| LogP | 3.704600000000002 | RDKit |
| Molar Refractivity | 121.81720000000003 | RDKit |
