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

C23H34F3N7S — CID 11547801

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

2-tert-butyl-4-(1-methylcyclopropyl)-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine (PubChem CID 11547801) has the molecular formula C23H34F3N7S and a molecular weight of 497.64 g/mol. Its IUPAC name is 2-tert-butyl-4-(1-methylcyclopropyl)-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-(1-methylcyclopropyl)-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine
• PubChem CID: 11547801
• Molecular Formula: C23H34F3N7S
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.25
• IUPAC Name: 2-tert-butyl-4-(1-methylcyclopropyl)-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine
• SMILES: Cn1c(SCCCN2CCN(c3cc(C4(C)CC4)nc(C(C)(C)C)n3)CC2)nnc1C(F)(F)F
• InChI: InChI=1S/C23H34F3N7S/c1-21(2,3)18-27-16(22(4)7-8-22)15-17(28-18)33-12-10-32(11-13-33)9-6-14-34-20-30-29-19(31(20)5)23(24,25)26/h15H,6-14H2,1-5H3
• InChIKey: URYOYUIJRPXQLY-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 62.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	4.28
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-(1-methylcyclopropyl)-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-(1-methylcyclopropyl)-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine (CID 11547801) is 2-tert-butyl-4-(1-methylcyclopropyl)-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-(1-methylcyclopropyl)-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-(1-methylcyclopropyl)-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine is Cn1c(SCCCN2CCN(c3cc(C4(C)CC4)nc(C(C)(C)C)n3)CC2)nnc1C(F)(F)F.

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

The InChIKey is URYOYUIJRPXQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F3N7S/c1-21(2,3)18-27-16(22(4)7-8-22)15-17(28-18)33-12-10-32(11-13-33)9-6-14-34-20-30-29-19(31(20)5)23(24,25)26/h15H,6-14H2,1-5H3.

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

2-tert-butyl-4-(1-methylcyclopropyl)-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine has a molecular weight of 497.64 g/mol, XLogP of 4.28, 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-(1-methylcyclopropyl)-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 11547801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).