tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate

C25H37N5O4S — CID 167534025

About tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate (PubChem CID 167534025) has the molecular formula C25H37N5O4S and a molecular weight of 503.67 g/mol. Its IUPAC name is tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate
• PubChem CID: 167534025
• Molecular Formula: C25H37N5O4S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.26
• IUPAC Name: tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate
• SMILES: CCc1nc(Nc2ncc(C3CCC3)s2)cc(OCCCC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C25H37N5O4S/c1-7-20-27-21(29-23-26-15-19(35-23)17-10-8-11-17)14-22(28-20)33-13-9-12-18(31)16(2)30(6)24(32)34-25(3,4)5/h14-17H,7-13H2,1-6H3,(H,26,27,28,29)/t16-/m0/s1
• InChIKey: RGTRAWHFZDVONU-INIZCTEOSA-N
• XLogP: 5.49
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate (CID 167534025) is tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate.

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

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

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

The InChIKey is RGTRAWHFZDVONU-INIZCTEOSA-N. The full InChI is InChI=1S/C25H37N5O4S/c1-7-20-27-21(29-23-26-15-19(35-23)17-10-8-11-17)14-22(28-20)33-13-9-12-18(31)16(2)30(6)24(32)34-25(3,4)5/h14-17H,7-13H2,1-6H3,(H,26,27,28,29)/t16-/m0/s1.

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

tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate has a molecular weight of 503.67 g/mol, XLogP of 5.49, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 167534025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).