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

C20H31F2N7S — CID 11247646

IUPAC2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine
SMILESCc1nnc(SCCCN2CCN(c3cc(C(F)F)nc(C(C)(C)C)n3)CC2)n1C
InChIInChI=1S/C20H31F2N7S/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
InChIKeyLKBSMGWLIOSUQZ-UHFFFAOYSA-N
MW439.58 g/mol
LogP3.45
Rot. Bonds7

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

2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine (PubChem CID 11247646) has the molecular formula C20H31F2N7S and a molecular weight of 439.58 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.

Molecular Properties

Compound Name2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine
PubChem CID11247646
Molecular FormulaC20H31F2N7S
Molecular Weight439.58 g/mol
Exact Mass439.23
IUPAC Name2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine
SMILESCc1nnc(SCCCN2CCN(c3cc(C(F)F)nc(C(C)(C)C)n3)CC2)n1C
InChIInChI=1S/C20H31F2N7S/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
InChIKeyLKBSMGWLIOSUQZ-UHFFFAOYSA-N
XLogP3.45
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.45
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-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine (CID 11247646) is 2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4,5-dimethyl-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-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine is Cc1nnc(SCCCN2CCN(c3cc(C(F)F)nc(C(C)(C)C)n3)CC2)n1C.
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?
The InChIKey is LKBSMGWLIOSUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F2N7S/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.
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?
2-tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine has a molecular weight of 439.58 g/mol, XLogP of 3.45, 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 is sourced from PubChem (CID 11247646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).