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

C17H23FN6O2 — CID 118713100

IUPAC2-[4-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)cnn(CCCCN2CCN(c3ncccc3F)CC2)c1=O
InChIInChI=1S/C17H23FN6O2/c1-21-15(25)13-20-24(17(21)26)8-3-2-7-22-9-11-23(12-10-22)16-14(18)5-4-6-19-16/h4-6,13H,2-3,7-12H2,1H3
InChIKeyLSHNFGIERRVFBN-UHFFFAOYSA-N
MW362.41 g/mol
LogP0.08
Rot. Bonds6

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

2-[4-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione (PubChem CID 118713100) has the molecular formula C17H23FN6O2 and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-[4-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[4-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
PubChem CID118713100
Molecular FormulaC17H23FN6O2
Molecular Weight362.41 g/mol
Exact Mass362.19
IUPAC Name2-[4-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)cnn(CCCCN2CCN(c3ncccc3F)CC2)c1=O
InChIInChI=1S/C17H23FN6O2/c1-21-15(25)13-20-24(17(21)26)8-3-2-7-22-9-11-23(12-10-22)16-14(18)5-4-6-19-16/h4-6,13H,2-3,7-12H2,1H3
InChIKeyLSHNFGIERRVFBN-UHFFFAOYSA-N
XLogP0.08
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 50.08
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-[4-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[4-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione (CID 118713100) is 2-[4-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[4-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[4-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione is Cn1c(=O)cnn(CCCCN2CCN(c3ncccc3F)CC2)c1=O.
What is the InChIKey of 2-[4-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is LSHNFGIERRVFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6O2/c1-21-15(25)13-20-24(17(21)26)8-3-2-7-22-9-11-23(12-10-22)16-14(18)5-4-6-19-16/h4-6,13H,2-3,7-12H2,1H3.
What are the key properties of 2-[4-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione?
2-[4-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 362.41 g/mol, XLogP of 0.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 118713100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).