2-methyl-2-[[4-[3-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

C21H21F3N4O2S2 — CID 59758819

About 2-methyl-2-[[4-[3-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

2-methyl-2-[[4-[3-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 59758819) has the molecular formula C21H21F3N4O2S2 and a molecular weight of 482.55 g/mol. Its IUPAC name is 2-methyl-2-[[4-[3-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[[4-[3-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
• PubChem CID: 59758819
• Molecular Formula: C21H21F3N4O2S2
• Molecular Weight: 482.55 g/mol
• Exact Mass: 482.11
• IUPAC Name: 2-methyl-2-[[4-[3-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
• SMILES: CC(C)(Sc1nc(CCCNc2ncc(-c3cccc(C(F)(F)F)c3)cn2)cs1)C(=O)O
• InChI: InChI=1S/C21H21F3N4O2S2/c1-20(2,17(29)30)32-19-28-16(12-31-19)7-4-8-25-18-26-10-14(11-27-18)13-5-3-6-15(9-13)21(22,23)24/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,29,30)(H,25,26,27)
• InChIKey: PTILFDMKNXUOTA-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 88.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.55
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
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-methyl-2-[[4-[3-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?

The IUPAC name of 2-methyl-2-[[4-[3-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (CID 59758819) is 2-methyl-2-[[4-[3-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

What is the SMILES notation for 2-methyl-2-[[4-[3-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?

The canonical SMILES for 2-methyl-2-[[4-[3-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is CC(C)(Sc1nc(CCCNc2ncc(-c3cccc(C(F)(F)F)c3)cn2)cs1)C(=O)O.

What is the InChIKey of 2-methyl-2-[[4-[3-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?

The InChIKey is PTILFDMKNXUOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2S2/c1-20(2,17(29)30)32-19-28-16(12-31-19)7-4-8-25-18-26-10-14(11-27-18)13-5-3-6-15(9-13)21(22,23)24/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,29,30)(H,25,26,27).

What are the key properties of 2-methyl-2-[[4-[3-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?

2-methyl-2-[[4-[3-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 482.55 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[[4-[3-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 59758819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).