2-[5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]pentyl]-4-methyl-1,2,4-triazine-3,5-dione

C18H25FN6O2 — CID 71294040

IUPAC2-[5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]pentyl]-4-methyl-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)cnn(CCCCCN2CCN(c3cccc(F)n3)CC2)c1=O
InChIInChI=1S/C18H25FN6O2/c1-22-17(26)14-20-25(18(22)27)9-4-2-3-8-23-10-12-24(13-11-23)16-7-5-6-15(19)21-16/h5-7,14H,2-4,8-13H2,1H3
InChIKeyQOZOMUGMLYFGQD-UHFFFAOYSA-N
MW376.44 g/mol
LogP0.47
Rot. Bonds7

About 2-[5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]pentyl]-4-methyl-1,2,4-triazine-3,5-dione

2-[5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]pentyl]-4-methyl-1,2,4-triazine-3,5-dione (PubChem CID 71294040) has the molecular formula C18H25FN6O2 and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-[5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]pentyl]-4-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]pentyl]-4-methyl-1,2,4-triazine-3,5-dione
PubChem CID71294040
Molecular FormulaC18H25FN6O2
Molecular Weight376.44 g/mol
Exact Mass376.20
IUPAC Name2-[5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]pentyl]-4-methyl-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)cnn(CCCCCN2CCN(c3cccc(F)n3)CC2)c1=O
InChIInChI=1S/C18H25FN6O2/c1-22-17(26)14-20-25(18(22)27)9-4-2-3-8-23-10-12-24(13-11-23)16-7-5-6-15(19)21-16/h5-7,14H,2-4,8-13H2,1H3
InChIKeyQOZOMUGMLYFGQD-UHFFFAOYSA-N
XLogP0.47
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]pentyl]-4-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]pentyl]-4-methyl-1,2,4-triazine-3,5-dione (CID 71294040) is 2-[5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]pentyl]-4-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]pentyl]-4-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]pentyl]-4-methyl-1,2,4-triazine-3,5-dione is Cn1c(=O)cnn(CCCCCN2CCN(c3cccc(F)n3)CC2)c1=O.
What is the InChIKey of 2-[5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]pentyl]-4-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is QOZOMUGMLYFGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN6O2/c1-22-17(26)14-20-25(18(22)27)9-4-2-3-8-23-10-12-24(13-11-23)16-7-5-6-15(19)21-16/h5-7,14H,2-4,8-13H2,1H3.
What are the key properties of 2-[5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]pentyl]-4-methyl-1,2,4-triazine-3,5-dione?
2-[5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]pentyl]-4-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 376.44 g/mol, XLogP of 0.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]pentyl]-4-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 71294040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).