2-[[4-[2-[(5-ethylpyrimidin-2-yl)-pentylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydron;bromide

C20H31BrN4O2S2 — CID 67396955

About 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-pentylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydron;bromide

2-[[4-[2-[(5-ethylpyrimidin-2-yl)-pentylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydron;bromide (PubChem CID 67396955) has the molecular formula C20H31BrN4O2S2 and a molecular weight of 503.53 g/mol. Its IUPAC name is 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-pentylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydron;bromide.

Molecular Properties

• Compound Name: 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-pentylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydron;bromide
• PubChem CID: 67396955
• Molecular Formula: C20H31BrN4O2S2
• Molecular Weight: 503.53 g/mol
• Exact Mass: 502.11
• IUPAC Name: 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-pentylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydron;bromide
• SMILES: CCCCCN(CCc1csc(SC(C)(C)C(=O)O)n1)c1ncc(CC)cn1.[Br-].[H+]
• InChI: InChI=1S/C20H30N4O2S2.BrH/c1-5-7-8-10-24(18-21-12-15(6-2)13-22-18)11-9-16-14-27-19(23-16)28-20(3,4)17(25)26;/h12-14H,5-11H2,1-4H3,(H,25,26);1H
• InChIKey: VBTHALOFQGQWEM-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 79.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-pentylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydron;bromide?

The IUPAC name of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-pentylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydron;bromide (CID 67396955) is 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-pentylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydron;bromide.

What is the SMILES notation for 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-pentylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydron;bromide?

The canonical SMILES for 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-pentylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydron;bromide is CCCCCN(CCc1csc(SC(C)(C)C(=O)O)n1)c1ncc(CC)cn1.[Br-].[H+].

What is the InChIKey of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-pentylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydron;bromide?

The InChIKey is VBTHALOFQGQWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S2.BrH/c1-5-7-8-10-24(18-21-12-15(6-2)13-22-18)11-9-16-14-27-19(23-16)28-20(3,4)17(25)26;/h12-14H,5-11H2,1-4H3,(H,25,26);1H.

What are the key properties of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-pentylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydron;bromide?

2-[[4-[2-[(5-ethylpyrimidin-2-yl)-pentylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydron;bromide has a molecular weight of 503.53 g/mol, XLogP of 1.81, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-pentylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydron;bromide is sourced from PubChem (CID 67396955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).