5-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C14H20N6O — CID 61232992

IUPAC5-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCN(Cc1cc(=O)n2[nH]cnc2n1)C1CC2CCC(C1)N2
InChIInChI=1S/C14H20N6O/c1-19(12-4-9-2-3-10(5-12)17-9)7-11-6-13(21)20-14(18-11)15-8-16-20/h6,8-10,12,17H,2-5,7H2,1H3,(H,15,16,18)
InChIKeyBIYCFUVWFMUGPA-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.13
Rot. Bonds3

About 5-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 61232992) has the molecular formula C14H20N6O and a molecular weight of 288.35 g/mol. Its IUPAC name is 5-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID61232992
Molecular FormulaC14H20N6O
Molecular Weight288.35 g/mol
Exact Mass288.17
IUPAC Name5-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCN(Cc1cc(=O)n2[nH]cnc2n1)C1CC2CCC(C1)N2
InChIInChI=1S/C14H20N6O/c1-19(12-4-9-2-3-10(5-12)17-9)7-11-6-13(21)20-14(18-11)15-8-16-20/h6,8-10,12,17H,2-5,7H2,1H3,(H,15,16,18)
InChIKeyBIYCFUVWFMUGPA-UHFFFAOYSA-N
XLogP0.13
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 61232992) is 5-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CN(Cc1cc(=O)n2[nH]cnc2n1)C1CC2CCC(C1)N2.
What is the InChIKey of 5-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BIYCFUVWFMUGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O/c1-19(12-4-9-2-3-10(5-12)17-9)7-11-6-13(21)20-14(18-11)15-8-16-20/h6,8-10,12,17H,2-5,7H2,1H3,(H,15,16,18).
What are the key properties of 5-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 288.35 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 61232992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).