2-[4-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazinane-3,5-dione

C17H25FN6O2 — CID 118987530

IUPAC2-[4-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazinane-3,5-dione
SMILESCN1C(=O)CNN(CCCCN2CCN(c3ccc(F)cn3)CC2)C1=O
InChIInChI=1S/C17H25FN6O2/c1-21-16(25)13-20-24(17(21)26)7-3-2-6-22-8-10-23(11-9-22)15-5-4-14(18)12-19-15/h4-5,12,20H,2-3,6-11,13H2,1H3
InChIKeyPWZXAXCVKJGXNF-UHFFFAOYSA-N
MW364.43 g/mol
LogP0.52
Rot. Bonds6

About 2-[4-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazinane-3,5-dione

2-[4-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazinane-3,5-dione (PubChem CID 118987530) has the molecular formula C17H25FN6O2 and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-[4-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazinane-3,5-dione.

Molecular Properties

Compound Name2-[4-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazinane-3,5-dione
PubChem CID118987530
Molecular FormulaC17H25FN6O2
Molecular Weight364.43 g/mol
Exact Mass364.20
IUPAC Name2-[4-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazinane-3,5-dione
SMILESCN1C(=O)CNN(CCCCN2CCN(c3ccc(F)cn3)CC2)C1=O
InChIInChI=1S/C17H25FN6O2/c1-21-16(25)13-20-24(17(21)26)7-3-2-6-22-8-10-23(11-9-22)15-5-4-14(18)12-19-15/h4-5,12,20H,2-3,6-11,13H2,1H3
InChIKeyPWZXAXCVKJGXNF-UHFFFAOYSA-N
XLogP0.52
TPSA72.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazinane-3,5-dione?
The IUPAC name of 2-[4-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazinane-3,5-dione (CID 118987530) is 2-[4-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazinane-3,5-dione.
What is the SMILES notation for 2-[4-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazinane-3,5-dione?
The canonical SMILES for 2-[4-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazinane-3,5-dione is CN1C(=O)CNN(CCCCN2CCN(c3ccc(F)cn3)CC2)C1=O.
What is the InChIKey of 2-[4-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazinane-3,5-dione?
The InChIKey is PWZXAXCVKJGXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN6O2/c1-21-16(25)13-20-24(17(21)26)7-3-2-6-22-8-10-23(11-9-22)15-5-4-14(18)12-19-15/h4-5,12,20H,2-3,6-11,13H2,1H3.
What are the key properties of 2-[4-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazinane-3,5-dione?
2-[4-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazinane-3,5-dione has a molecular weight of 364.43 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazinane-3,5-dione is sourced from PubChem (CID 118987530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).