2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine;hydrochloride

C20H32ClF2N7S — CID 22349862

About 2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine;hydrochloride

2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine;hydrochloride (PubChem CID 22349862) has the molecular formula C20H32ClF2N7S and a molecular weight of 476.04 g/mol. Its IUPAC name is 2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine;hydrochloride.

Molecular Properties

• Compound Name: 2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine;hydrochloride
• PubChem CID: 22349862
• Molecular Formula: C20H32ClF2N7S
• Molecular Weight: 476.04 g/mol
• Exact Mass: 475.21
• IUPAC Name: 2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine;hydrochloride
• SMILES: Cc1nnc(SCCCN2CCN(c3cc(C(F)F)nc(C(C)(C)C)n3)CC2)n1C.Cl
• InChI: InChI=1S/C20H31F2N7S.ClH/c1-14-25-26-19(27(14)5)30-12-6-7-28-8-10-29(11-9-28)16-13-15(17(21)22)23-18(24-16)20(2,3)4;/h13,17H,6-12H2,1-5H3;1H
• InChIKey: PRCONGFXCIWMNQ-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 62.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.04
LogP ≤ 5	3.87
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-(difluoromethyl)-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine;hydrochloride?

The IUPAC name of 2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine;hydrochloride (CID 22349862) is 2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine;hydrochloride.

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

The canonical SMILES for 2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine;hydrochloride is Cc1nnc(SCCCN2CCN(c3cc(C(F)F)nc(C(C)(C)C)n3)CC2)n1C.Cl.

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

The InChIKey is PRCONGFXCIWMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F2N7S.ClH/c1-14-25-26-19(27(14)5)30-12-6-7-28-8-10-29(11-9-28)16-13-15(17(21)22)23-18(24-16)20(2,3)4;/h13,17H,6-12H2,1-5H3;1H.

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

2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine;hydrochloride has a molecular weight of 476.04 g/mol, XLogP of 3.87, 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-(difluoromethyl)-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine;hydrochloride is sourced from PubChem (CID 22349862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).