About 4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-(2-phenylethyl)-1,3-thiazol-2-amine
4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-(2-phenylethyl)-1,3-thiazol-2-amine (PubChem CID 11540100) has the molecular formula C26H28N6OS
and a molecular weight of 472.62 g/mol. Its IUPAC name is 4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-(2-phenylethyl)-1,3-thiazol-2-amine.
Molecular Properties
| Compound Name | 4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-(2-phenylethyl)-1,3-thiazol-2-amine |
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| PubChem CID | 11540100 |
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| Molecular Formula | C26H28N6OS |
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| Molecular Weight | 472.62 g/mol |
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| Exact Mass | 472.20 |
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| IUPAC Name | 4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-(2-phenylethyl)-1,3-thiazol-2-amine |
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| SMILES | Cc1nc(NCCc2ccccc2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1 |
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| InChI | InChI=1S/C26H28N6OS/c1-19-24(34-26(29-19)28-13-11-20-5-3-2-4-6-20)23-12-14-27-25(31-23)30-21-7-9-22(10-8-21)32-15-17-33-18-16-32/h2-10,12,14H,11,13,15-18H2,1H3,(H,28,29)(H,27,30,31) |
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| InChIKey | XVDMWYFAQWBXJM-UHFFFAOYSA-N |
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| XLogP | 5.14 |
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| TPSA | 75.20 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 472.62 |
| LogP ≤ 5 | 5.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-(2-phenylethyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-(2-phenylethyl)-1,3-thiazol-2-amine (CID 11540100) is 4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-(2-phenylethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-(2-phenylethyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-(2-phenylethyl)-1,3-thiazol-2-amine is Cc1nc(NCCc2ccccc2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1.
What is the InChIKey of 4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-(2-phenylethyl)-1,3-thiazol-2-amine?
The InChIKey is XVDMWYFAQWBXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6OS/c1-19-24(34-26(29-19)28-13-11-20-5-3-2-4-6-20)23-12-14-27-25(31-23)30-21-7-9-22(10-8-21)32-15-17-33-18-16-32/h2-10,12,14H,11,13,15-18H2,1H3,(H,28,29)(H,27,30,31).
What are the key properties of 4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-(2-phenylethyl)-1,3-thiazol-2-amine?
4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-(2-phenylethyl)-1,3-thiazol-2-amine has a molecular weight of 472.62 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-(2-phenylethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 11540100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).