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

C19H29F2N7S — CID 11177775

IUPAC2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine
SMILESCn1cnnc1SCCCN1CCN(c2cc(C(F)F)nc(C(C)(C)C)n2)CC1
InChIInChI=1S/C19H29F2N7S/c1-19(2,3)17-23-14(16(20)21)12-15(24-17)28-9-7-27(8-10-28)6-5-11-29-18-25-22-13-26(18)4/h12-13,16H,5-11H2,1-4H3
InChIKeyUOEQUWWGNVXLCB-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.14
Rot. Bonds7

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

2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine (PubChem CID 11177775) has the molecular formula C19H29F2N7S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine
PubChem CID11177775
Molecular FormulaC19H29F2N7S
Molecular Weight425.55 g/mol
Exact Mass425.22
IUPAC Name2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine
SMILESCn1cnnc1SCCCN1CCN(c2cc(C(F)F)nc(C(C)(C)C)n2)CC1
InChIInChI=1S/C19H29F2N7S/c1-19(2,3)17-23-14(16(20)21)12-15(24-17)28-9-7-27(8-10-28)6-5-11-29-18-25-22-13-26(18)4/h12-13,16H,5-11H2,1-4H3
InChIKeyUOEQUWWGNVXLCB-UHFFFAOYSA-N
XLogP3.14
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine (CID 11177775) is 2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine is Cn1cnnc1SCCCN1CCN(c2cc(C(F)F)nc(C(C)(C)C)n2)CC1.
What is the InChIKey of 2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine?
The InChIKey is UOEQUWWGNVXLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F2N7S/c1-19(2,3)17-23-14(16(20)21)12-15(24-17)28-9-7-27(8-10-28)6-5-11-29-18-25-22-13-26(18)4/h12-13,16H,5-11H2,1-4H3.
What are the key properties of 2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine?
2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine has a molecular weight of 425.55 g/mol, XLogP of 3.14, 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-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 11177775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).