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

C25H41N7S — CID 11641370

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

2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine (PubChem CID 11641370) has the molecular formula C25H41N7S and a molecular weight of 471.72 g/mol. Its IUPAC name is 2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine.

Molecular Properties

• Compound Name: 2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine
• PubChem CID: 11641370
• Molecular Formula: C25H41N7S
• Molecular Weight: 471.72 g/mol
• Exact Mass: 471.31
• IUPAC Name: 2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine
• SMILES: CCCc1nnc(SCCCN2CCN(c3cc(C4CCC4)nc(C(C)(C)C)n3)CC2)n1C
• InChI: InChI=1S/C25H41N7S/c1-6-9-21-28-29-24(30(21)5)33-17-8-12-31-13-15-32(16-14-31)22-18-20(19-10-7-11-19)26-23(27-22)25(2,3)4/h18-19H,6-17H2,1-5H3
• InChIKey: YKRVQHJAZPRBIG-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 62.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.72
LogP ≤ 5	4.43
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-cyclobutyl-6-[4-[3-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine?

The IUPAC name of 2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine (CID 11641370) is 2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine.

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

The canonical SMILES for 2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine is CCCc1nnc(SCCCN2CCN(c3cc(C4CCC4)nc(C(C)(C)C)n3)CC2)n1C.

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

The InChIKey is YKRVQHJAZPRBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N7S/c1-6-9-21-28-29-24(30(21)5)33-17-8-12-31-13-15-32(16-14-31)22-18-20(19-10-7-11-19)26-23(27-22)25(2,3)4/h18-19H,6-17H2,1-5H3.

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

2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine has a molecular weight of 471.72 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 11641370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).