2-tert-butyl-4-cyclopropyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine

C22H32F3N7S — CID 11605458

About 2-tert-butyl-4-cyclopropyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine

2-tert-butyl-4-cyclopropyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine (PubChem CID 11605458) has the molecular formula C22H32F3N7S and a molecular weight of 483.61 g/mol. Its IUPAC name is 2-tert-butyl-4-cyclopropyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine.

Molecular Properties

• Compound Name: 2-tert-butyl-4-cyclopropyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine
• PubChem CID: 11605458
• Molecular Formula: C22H32F3N7S
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.24
• IUPAC Name: 2-tert-butyl-4-cyclopropyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine
• SMILES: Cn1c(SCCCN2CCN(c3cc(C4CC4)nc(C(C)(C)C)n3)CC2)nnc1C(F)(F)F
• InChI: InChI=1S/C22H32F3N7S/c1-21(2,3)18-26-16(15-6-7-15)14-17(27-18)32-11-9-31(10-12-32)8-5-13-33-20-29-28-19(30(20)4)22(23,24)25/h14-15H,5-13H2,1-4H3
• InChIKey: JXPBRAZOWDDEEH-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 62.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
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 2-tert-butyl-4-cyclopropyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine?

The IUPAC name of 2-tert-butyl-4-cyclopropyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine (CID 11605458) is 2-tert-butyl-4-cyclopropyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine.

What is the SMILES notation for 2-tert-butyl-4-cyclopropyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine?

The canonical SMILES for 2-tert-butyl-4-cyclopropyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine is Cn1c(SCCCN2CCN(c3cc(C4CC4)nc(C(C)(C)C)n3)CC2)nnc1C(F)(F)F.

What is the InChIKey of 2-tert-butyl-4-cyclopropyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine?

The InChIKey is JXPBRAZOWDDEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3N7S/c1-21(2,3)18-26-16(15-6-7-15)14-17(27-18)32-11-9-31(10-12-32)8-5-13-33-20-29-28-19(30(20)4)22(23,24)25/h14-15H,5-13H2,1-4H3.

What are the key properties of 2-tert-butyl-4-cyclopropyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine?

2-tert-butyl-4-cyclopropyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine has a molecular weight of 483.61 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-cyclopropyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 11605458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).