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

C25H39N7O4S — CID 66673891

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

but-2-enedioic acid;2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine (PubChem CID 66673891) has the molecular formula C25H39N7O4S and a molecular weight of 533.70 g/mol. Its IUPAC name is but-2-enedioic acid;2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine.

Molecular Properties

• Compound Name: but-2-enedioic acid;2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine
• PubChem CID: 66673891
• Molecular Formula: C25H39N7O4S
• Molecular Weight: 533.70 g/mol
• Exact Mass: 533.28
• IUPAC Name: but-2-enedioic acid;2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine
• SMILES: CCCc1cc(N2CCN(CCCSc3nncn3C)CC2)nc(C(C)(C)C)n1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C21H35N7S.C4H4O4/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;5-3(6)1-2-4(7)8/h15-16H,6-14H2,1-5H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: NLFCNLJWWCBOSU-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 137.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.70
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;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 but-2-enedioic acid;2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine (CID 66673891) is but-2-enedioic acid;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 but-2-enedioic acid;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 but-2-enedioic acid;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.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine?

The InChIKey is NLFCNLJWWCBOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7S.C4H4O4/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;5-3(6)1-2-4(7)8/h15-16H,6-14H2,1-5H3;1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine?

but-2-enedioic acid;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 533.70 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;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 66673891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).