2-[[4-[2-[(5-ethylpyrimidin-2-yl)-(3-phenylpropyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrobromide

C24H31BrN4O2S2 — CID 67396438

About 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-(3-phenylpropyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrobromide

2-[[4-[2-[(5-ethylpyrimidin-2-yl)-(3-phenylpropyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrobromide (PubChem CID 67396438) has the molecular formula C24H31BrN4O2S2 and a molecular weight of 551.58 g/mol. Its IUPAC name is 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-(3-phenylpropyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrobromide.

Molecular Properties

• Compound Name: 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-(3-phenylpropyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrobromide
• PubChem CID: 67396438
• Molecular Formula: C24H31BrN4O2S2
• Molecular Weight: 551.58 g/mol
• Exact Mass: 550.11
• IUPAC Name: 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-(3-phenylpropyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrobromide
• SMILES: Br.CCc1cnc(N(CCCc2ccccc2)CCc2csc(SC(C)(C)C(=O)O)n2)nc1
• InChI: InChI=1S/C24H30N4O2S2.BrH/c1-4-18-15-25-22(26-16-18)28(13-8-11-19-9-6-5-7-10-19)14-12-20-17-31-23(27-20)32-24(2,3)21(29)30;/h5-7,9-10,15-17H,4,8,11-14H2,1-3H3,(H,29,30);1H
• InChIKey: SPDXOGIWGKMDDM-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 79.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-(3-phenylpropyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrobromide (CID 67396438) is 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-(3-phenylpropyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrobromide.

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

The canonical SMILES for 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-(3-phenylpropyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrobromide is Br.CCc1cnc(N(CCCc2ccccc2)CCc2csc(SC(C)(C)C(=O)O)n2)nc1.

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

The InChIKey is SPDXOGIWGKMDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S2.BrH/c1-4-18-15-25-22(26-16-18)28(13-8-11-19-9-6-5-7-10-19)14-12-20-17-31-23(27-20)32-24(2,3)21(29)30;/h5-7,9-10,15-17H,4,8,11-14H2,1-3H3,(H,29,30);1H.

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

2-[[4-[2-[(5-ethylpyrimidin-2-yl)-(3-phenylpropyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrobromide has a molecular weight of 551.58 g/mol, XLogP of 5.71, 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)-(3-phenylpropyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrobromide is sourced from PubChem (CID 67396438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).