2-(4-fluorophenoxy)-1-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone

C21H25FN6O2 — CID 53202867

IUPAC2-(4-fluorophenoxy)-1-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
SMILESCCCc1cc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)nc2nnc(C)n12
InChIInChI=1S/C21H25FN6O2/c1-3-4-17-13-19(23-21-25-24-15(2)28(17)21)26-9-11-27(12-10-26)20(29)14-30-18-7-5-16(22)6-8-18/h5-8,13H,3-4,9-12,14H2,1-2H3
InChIKeyLIEQCZJTKZNJSO-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.25
Rot. Bonds6

About 2-(4-fluorophenoxy)-1-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone

2-(4-fluorophenoxy)-1-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone (PubChem CID 53202867) has the molecular formula C21H25FN6O2 and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-1-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-1-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
PubChem CID53202867
Molecular FormulaC21H25FN6O2
Molecular Weight412.47 g/mol
Exact Mass412.20
IUPAC Name2-(4-fluorophenoxy)-1-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
SMILESCCCc1cc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)nc2nnc(C)n12
InChIInChI=1S/C21H25FN6O2/c1-3-4-17-13-19(23-21-25-24-15(2)28(17)21)26-9-11-27(12-10-26)20(29)14-30-18-7-5-16(22)6-8-18/h5-8,13H,3-4,9-12,14H2,1-2H3
InChIKeyLIEQCZJTKZNJSO-UHFFFAOYSA-N
XLogP2.25
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-1-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenoxy)-1-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone (CID 53202867) is 2-(4-fluorophenoxy)-1-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenoxy)-1-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenoxy)-1-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone is CCCc1cc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)nc2nnc(C)n12.
What is the InChIKey of 2-(4-fluorophenoxy)-1-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
The InChIKey is LIEQCZJTKZNJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O2/c1-3-4-17-13-19(23-21-25-24-15(2)28(17)21)26-9-11-27(12-10-26)20(29)14-30-18-7-5-16(22)6-8-18/h5-8,13H,3-4,9-12,14H2,1-2H3.
What are the key properties of 2-(4-fluorophenoxy)-1-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
2-(4-fluorophenoxy)-1-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone has a molecular weight of 412.47 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-1-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 53202867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).