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

C21H35N7S — CID 11395969

IUPAC2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine
SMILESCCCc1cc(N2CCN(CCCSc3nncn3C)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C21H35N7S/c1-6-8-17-15-18(24-19(23-17)21(2,3)4)28-12-10-27(11-13-28)9-7-14-29-20-25-22-16-26(20)5/h15-16H,6-14H2,1-5H3
InChIKeyHZJIIYOZPUBAKV-UHFFFAOYSA-N
MW417.63 g/mol
LogP3.16
Rot. Bonds8

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

2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine (PubChem CID 11395969) has the molecular formula C21H35N7S and a molecular weight of 417.63 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine
PubChem CID11395969
Molecular FormulaC21H35N7S
Molecular Weight417.63 g/mol
Exact Mass417.27
IUPAC Name2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine
SMILESCCCc1cc(N2CCN(CCCSc3nncn3C)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C21H35N7S/c1-6-8-17-15-18(24-19(23-17)21(2,3)4)28-12-10-27(11-13-28)9-7-14-29-20-25-22-16-26(20)5/h15-16H,6-14H2,1-5H3
InChIKeyHZJIIYOZPUBAKV-UHFFFAOYSA-N
XLogP3.16
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.63
LogP ≤ 53.16
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-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine?
The IUPAC name of 2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine (CID 11395969) is 2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine.
What is the SMILES notation for 2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine?
The canonical SMILES for 2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine is CCCc1cc(N2CCN(CCCSc3nncn3C)CC2)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine?
The InChIKey is HZJIIYOZPUBAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7S/c1-6-8-17-15-18(24-19(23-17)21(2,3)4)28-12-10-27(11-13-28)9-7-14-29-20-25-22-16-26(20)5/h15-16H,6-14H2,1-5H3.
What are the key properties of 2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine?
2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine has a molecular weight of 417.63 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine is sourced from PubChem (CID 11395969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).