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Molecule
N-(2-Chloro-6-Methylphenyl)-2-[(6-Chloro-2-Methyl-4-Pyrimidinyl)Amino]-5-Thiazolecarboxamide
CAS: 302964-08-5 · C16H13Cl2N5OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 302964-08-5
- Molecular Formula
- C16H13Cl2N5OS
- Molecular Mass
- 394.29 g/mol
Identifiers
CAS Registry Number
302964-08-5
SMILES
Cc1nc(Cl)cc(Nc2ncc(C(O)=Nc3c(C)cccc3Cl)s2)n1
InChI Key
LMXUWARKUIELGT-UHFFFAOYSA-N
InChI
InChI=1S/C16H13Cl2N5OS/c1-8-4-3-5-10(17)14(8)23-15(24)11-7-19-16(25-11)22-13-6-12(18)20-9(2)21-13/h3-7H,1-2H3,(H,23,24)(H,19,20,21,22)
Names and Synonyms
- N-(2-Chloro-6-Methylphenyl)-2-[(6-Chloro-2-Methyl-4-Pyrimidinyl)Amino]-5-Thiazolecarboxamide Synonym
- 5-Thiazolecarboxamide, N-(2-chloro-6-methylphenyl)-2-[(6-chloro-2-methyl-4-pyrimidinyl)amino]- Synonym
- N-(2-Chloro-6-methylphenyl)-2-[(6-chloro-2-methyl-4-pyrimidinyl)amino]-5-thiazolecarboxamide Synonym
- 2-[(6-Chloro-2-methylpyrimidin-4-yl)amino]-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 394.29 g/mol | CAS Common Chemistry |
| 394.2870000000001 g/mol | RDKit | |
| 394.287 g/mol | RDKit | |
| 394.274 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC=1C(Cl)=CC=CC1C)C=2SC(=NC2)NC3=NC(=NC(Cl)=C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H13Cl2N5OS/c1-8-4-3-5-10(17)14(8)23-15(24)11-7-19-16(25-11)22-13-6-12(18)20-9(2)21-13/h3-7H,1-2H3,(H,23,24)(H,19,20,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=LMXUWARKUIELGT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(2-Chloro-6-methylphenyl)-2-[(6-chloro-2-methyl-4-pyrimidinyl)amino]-5-thiazolecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 83.29 Ų | RDKit |
| LogP | 5.236640000000001 | RDKit |
| 5.2366 | RDKit | |
| Molar Refractivity | 102.1905 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 393.021786396 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 394.29 g/mol. Edit any field — others recompute live.
