4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one

C18H26N8O — CID 45226981

IUPAC4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one
SMILESCc1nccc(N2CCCC(Cn3cc(CN4CCNC(=O)C4)nn3)C2)n1
InChIInChI=1S/C18H26N8O/c1-14-19-5-4-17(21-14)25-7-2-3-15(9-25)10-26-12-16(22-23-26)11-24-8-6-20-18(27)13-24/h4-5,12,15H,2-3,6-11,13H2,1H3,(H,20,27)
InChIKeyCVFVFFHVIDAIMD-UHFFFAOYSA-N
MW370.46 g/mol
LogP0.22
Rot. Bonds5

About 4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one

4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one (PubChem CID 45226981) has the molecular formula C18H26N8O and a molecular weight of 370.46 g/mol. Its IUPAC name is 4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one
PubChem CID45226981
Molecular FormulaC18H26N8O
Molecular Weight370.46 g/mol
Exact Mass370.22
IUPAC Name4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one
SMILESCc1nccc(N2CCCC(Cn3cc(CN4CCNC(=O)C4)nn3)C2)n1
InChIInChI=1S/C18H26N8O/c1-14-19-5-4-17(21-14)25-7-2-3-15(9-25)10-26-12-16(22-23-26)11-24-8-6-20-18(27)13-24/h4-5,12,15H,2-3,6-11,13H2,1H3,(H,20,27)
InChIKeyCVFVFFHVIDAIMD-UHFFFAOYSA-N
XLogP0.22
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one?
The IUPAC name of 4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one (CID 45226981) is 4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one?
The canonical SMILES for 4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one is Cc1nccc(N2CCCC(Cn3cc(CN4CCNC(=O)C4)nn3)C2)n1.
What is the InChIKey of 4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one?
The InChIKey is CVFVFFHVIDAIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N8O/c1-14-19-5-4-17(21-14)25-7-2-3-15(9-25)10-26-12-16(22-23-26)11-24-8-6-20-18(27)13-24/h4-5,12,15H,2-3,6-11,13H2,1H3,(H,20,27).
What are the key properties of 4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one?
4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one has a molecular weight of 370.46 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one is sourced from PubChem (CID 45226981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).