N-[[methyl(piperidin-1-yl)amino]methyl]-2-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)acetamide

C14H21N7O2 — CID 22900707

IUPACN-[[methyl(piperidin-1-yl)amino]methyl]-2-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)acetamide
SMILESCN(CNC(=O)Cc1cc(=O)n2cn[nH]c2n1)N1CCCCC1
InChIInChI=1S/C14H21N7O2/c1-19(20-5-3-2-4-6-20)9-15-12(22)7-11-8-13(23)21-10-16-18-14(21)17-11/h8,10H,2-7,9H2,1H3,(H,15,22)(H,17,18)
InChIKeyNROQHTZNJRFVTF-UHFFFAOYSA-N
MW319.37 g/mol
LogP-0.63
Rot. Bonds5

About N-[[methyl(piperidin-1-yl)amino]methyl]-2-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)acetamide

N-[[methyl(piperidin-1-yl)amino]methyl]-2-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)acetamide (PubChem CID 22900707) has the molecular formula C14H21N7O2 and a molecular weight of 319.37 g/mol. Its IUPAC name is N-[[methyl(piperidin-1-yl)amino]methyl]-2-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)acetamide.

Molecular Properties

Compound NameN-[[methyl(piperidin-1-yl)amino]methyl]-2-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)acetamide
PubChem CID22900707
Molecular FormulaC14H21N7O2
Molecular Weight319.37 g/mol
Exact Mass319.18
IUPAC NameN-[[methyl(piperidin-1-yl)amino]methyl]-2-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)acetamide
SMILESCN(CNC(=O)Cc1cc(=O)n2cn[nH]c2n1)N1CCCCC1
InChIInChI=1S/C14H21N7O2/c1-19(20-5-3-2-4-6-20)9-15-12(22)7-11-8-13(23)21-10-16-18-14(21)17-11/h8,10H,2-7,9H2,1H3,(H,15,22)(H,17,18)
InChIKeyNROQHTZNJRFVTF-UHFFFAOYSA-N
XLogP-0.63
TPSA98.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[methyl(piperidin-1-yl)amino]methyl]-2-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)acetamide?
The IUPAC name of N-[[methyl(piperidin-1-yl)amino]methyl]-2-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)acetamide (CID 22900707) is N-[[methyl(piperidin-1-yl)amino]methyl]-2-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)acetamide.
What is the SMILES notation for N-[[methyl(piperidin-1-yl)amino]methyl]-2-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)acetamide?
The canonical SMILES for N-[[methyl(piperidin-1-yl)amino]methyl]-2-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)acetamide is CN(CNC(=O)Cc1cc(=O)n2cn[nH]c2n1)N1CCCCC1.
What is the InChIKey of N-[[methyl(piperidin-1-yl)amino]methyl]-2-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)acetamide?
The InChIKey is NROQHTZNJRFVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O2/c1-19(20-5-3-2-4-6-20)9-15-12(22)7-11-8-13(23)21-10-16-18-14(21)17-11/h8,10H,2-7,9H2,1H3,(H,15,22)(H,17,18).
What are the key properties of N-[[methyl(piperidin-1-yl)amino]methyl]-2-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)acetamide?
N-[[methyl(piperidin-1-yl)amino]methyl]-2-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)acetamide has a molecular weight of 319.37 g/mol, XLogP of -0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[methyl(piperidin-1-yl)amino]methyl]-2-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)acetamide is sourced from PubChem (CID 22900707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).