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Molecule
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
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Basic Information
- CAS Registry Number
- 841290-80-0
- Molecular Formula
- C22H23FN6O5
- Molecular Mass
- 470.46 g/mol
Identifiers
CAS Registry Number
841290-80-0
SMILES
COc1cc(Nc2ncc(F)c(N=c3ccc4c([nH]3)N=C(O)C(C)(C)O4)n2)cc(OC)c1OC
InChI Key
NHHQJBCNYHBUSI-UHFFFAOYSA-N
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)
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 Systematic Name
- 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- Synonym
- 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 Synonym
- R 406 Synonym
- Tamatinib Synonym
- R 406 (free base) Synonym
- Tamatinib (free base) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 470.46 g/mol | CAS Common Chemistry |
| 470.4610000000003 g/mol | RDKit | |
| 470.461 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 |
| 130.62 Ų | chempirical lib | |
| LogP | 3.704600000000002 | RDKit |
| 3.7046 | RDKit | |
| Molar Refractivity | 121.81720000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 470.17139605599994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 470.46 g/mol. Edit any field — others recompute live.
