tert-butyl 4-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxybutanoate

C21H30N4O3S — CID 167556797

About tert-butyl 4-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxybutanoate

tert-butyl 4-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxybutanoate (PubChem CID 167556797) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is tert-butyl 4-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxybutanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxybutanoate
• PubChem CID: 167556797
• Molecular Formula: C21H30N4O3S
• Molecular Weight: 418.56 g/mol
• Exact Mass: 418.20
• IUPAC Name: tert-butyl 4-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxybutanoate
• SMILES: CCc1nc(Nc2ncc(C3CCC3)s2)cc(OCCCC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C21H30N4O3S/c1-5-16-23-17(25-20-22-13-15(29-20)14-8-6-9-14)12-18(24-16)27-11-7-10-19(26)28-21(2,3)4/h12-14H,5-11H2,1-4H3,(H,22,23,24,25)
• InChIKey: XWHSIYTUKWBTQA-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 86.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.56
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxybutanoate?

The IUPAC name of tert-butyl 4-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxybutanoate (CID 167556797) is tert-butyl 4-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxybutanoate.

What is the SMILES notation for tert-butyl 4-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxybutanoate?

The canonical SMILES for tert-butyl 4-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxybutanoate is CCc1nc(Nc2ncc(C3CCC3)s2)cc(OCCCC(=O)OC(C)(C)C)n1.

What is the InChIKey of tert-butyl 4-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxybutanoate?

The InChIKey is XWHSIYTUKWBTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-5-16-23-17(25-20-22-13-15(29-20)14-8-6-9-14)12-18(24-16)27-11-7-10-19(26)28-21(2,3)4/h12-14H,5-11H2,1-4H3,(H,22,23,24,25).

What are the key properties of tert-butyl 4-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxybutanoate?

tert-butyl 4-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxybutanoate has a molecular weight of 418.56 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxybutanoate is sourced from PubChem (CID 167556797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).