4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-(2-phenylethyl)-1,3-thiazol-2-amine

C26H28N6OS — CID 11540100

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
• PubChem CID: 11540100
• Molecular Formula: C26H28N6OS
• Molecular Weight: 472.62 g/mol
• Exact Mass: 472.20
• IUPAC Name: 4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-(2-phenylethyl)-1,3-thiazol-2-amine
• SMILES: Cc1nc(NCCc2ccccc2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
• 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)
• InChIKey: XVDMWYFAQWBXJM-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 75.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).