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Molecule
4-[2-Methyl-1-(1-Methylethyl)-1H-Imidazol-5-Yl]-N-[4-(Methylsulfonyl)Phenyl]-2-Pyrimidinamine
CAS: 602306-29-6 · C18H21N5O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 602306-29-6
- Molecular Formula
- C18H21N5O2S
- Molecular Mass
- 371.47 g/mol
Identifiers
CAS Registry Number
602306-29-6
SMILES
Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChI Key
WJRRGYBTGDJBFX-UHFFFAOYSA-N
InChI
InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22)
Names and Synonyms
- 4-[2-Methyl-1-(1-Methylethyl)-1H-Imidazol-5-Yl]-N-[4-(Methylsulfonyl)Phenyl]-2-Pyrimidinamine Synonym
- 2-Pyrimidinamine, 4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]-N-[4-(methylsulfonyl)phenyl]- Synonym
- 4-[2-Methyl-1-(1-methylethyl)-1H-imidazol-5-yl]-N-[4-(methylsulfonyl)phenyl]-2-pyrimidinamine Synonym
- AZD 5438 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 371.47 g/mol | CAS Common Chemistry |
| 371.4660000000001 g/mol | RDKit | |
| 371.466 g/mol | RDKit | |
| 371.459 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C1=CC=C(C=C1)NC=2N=CC=C(N2)C3=CN=C(N3C(C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=WJRRGYBTGDJBFX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[2-Methyl-1-(1-methylethyl)-1H-imidazol-5-yl]-N-[4-(methylsulfonyl)phenyl]-2-pyrimidinamine | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 89.77000000000001 Ų | RDKit |
| 89.77 Ų | RDKit | |
| LogP | 3.376520000000002 | RDKit |
| 3.3765 | RDKit | |
| Molar Refractivity | 101.20950000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 371.14159591200007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 371.47 g/mol. Edit any field — others recompute live.
