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

C25H41N7S — CID 66673293

IUPAC2,4-ditert-butyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine
SMILESCn1c(SCCCN2CCN(c3cc(C(C)(C)C)nc(C(C)(C)C)n3)CC2)nnc1C1CC1
InChIInChI=1S/C25H41N7S/c1-24(2,3)19-17-20(27-22(26-19)25(4,5)6)32-14-12-31(13-15-32)11-8-16-33-23-29-28-21(30(23)7)18-9-10-18/h17-18H,8-16H2,1-7H3
InChIKeyFFJNJRMLRJPKMK-UHFFFAOYSA-N
MW471.72 g/mol
LogP4.38
Rot. Bonds7

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

2,4-ditert-butyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine (PubChem CID 66673293) has the molecular formula C25H41N7S and a molecular weight of 471.72 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine
PubChem CID66673293
Molecular FormulaC25H41N7S
Molecular Weight471.72 g/mol
Exact Mass471.31
IUPAC Name2,4-ditert-butyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine
SMILESCn1c(SCCCN2CCN(c3cc(C(C)(C)C)nc(C(C)(C)C)n3)CC2)nnc1C1CC1
InChIInChI=1S/C25H41N7S/c1-24(2,3)19-17-20(27-22(26-19)25(4,5)6)32-14-12-31(13-15-32)11-8-16-33-23-29-28-21(30(23)7)18-9-10-18/h17-18H,8-16H2,1-7H3
InChIKeyFFJNJRMLRJPKMK-UHFFFAOYSA-N
XLogP4.38
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.72
LogP ≤ 54.38
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 2,4-ditert-butyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2,4-ditert-butyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine (CID 66673293) is 2,4-ditert-butyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2,4-ditert-butyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2,4-ditert-butyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine is Cn1c(SCCCN2CCN(c3cc(C(C)(C)C)nc(C(C)(C)C)n3)CC2)nnc1C1CC1.
What is the InChIKey of 2,4-ditert-butyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine?
The InChIKey is FFJNJRMLRJPKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N7S/c1-24(2,3)19-17-20(27-22(26-19)25(4,5)6)32-14-12-31(13-15-32)11-8-16-33-23-29-28-21(30(23)7)18-9-10-18/h17-18H,8-16H2,1-7H3.
What are the key properties of 2,4-ditert-butyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine?
2,4-ditert-butyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine has a molecular weight of 471.72 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 66673293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).