2-tert-butyl-4-[4-[3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine

C23H39N7S — CID 11517941

IUPAC2-tert-butyl-4-[4-[3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine
SMILESCCCc1cc(N2CCN(CCCSc3nnc(CC)n3C)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C23H39N7S/c1-7-10-18-17-20(25-21(24-18)23(3,4)5)30-14-12-29(13-15-30)11-9-16-31-22-27-26-19(8-2)28(22)6/h17H,7-16H2,1-6H3
InChIKeyUGQIGOOOKPKHQQ-UHFFFAOYSA-N
MW445.68 g/mol
LogP3.72
Rot. Bonds9

About 2-tert-butyl-4-[4-[3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine

2-tert-butyl-4-[4-[3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine (PubChem CID 11517941) has the molecular formula C23H39N7S and a molecular weight of 445.68 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-[3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-[4-[3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine
PubChem CID11517941
Molecular FormulaC23H39N7S
Molecular Weight445.68 g/mol
Exact Mass445.30
IUPAC Name2-tert-butyl-4-[4-[3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine
SMILESCCCc1cc(N2CCN(CCCSc3nnc(CC)n3C)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C23H39N7S/c1-7-10-18-17-20(25-21(24-18)23(3,4)5)30-14-12-29(13-15-30)11-9-16-31-22-27-26-19(8-2)28(22)6/h17H,7-16H2,1-6H3
InChIKeyUGQIGOOOKPKHQQ-UHFFFAOYSA-N
XLogP3.72
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.68
LogP ≤ 53.72
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-[(5-ethyl-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-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine (CID 11517941) is 2-tert-butyl-4-[4-[3-[(5-ethyl-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-[(5-ethyl-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-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine is CCCc1cc(N2CCN(CCCSc3nnc(CC)n3C)CC2)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-4-[4-[3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine?
The InChIKey is UGQIGOOOKPKHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N7S/c1-7-10-18-17-20(25-21(24-18)23(3,4)5)30-14-12-29(13-15-30)11-9-16-31-22-27-26-19(8-2)28(22)6/h17H,7-16H2,1-6H3.
What are the key properties of 2-tert-butyl-4-[4-[3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine?
2-tert-butyl-4-[4-[3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine has a molecular weight of 445.68 g/mol, XLogP of 3.72, 9 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-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine is sourced from PubChem (CID 11517941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).