5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C12H18N6O — CID 63264390

IUPAC5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCNCC1CCN(Cc2cc(=O)n3[nH]cnc3n2)C1
InChIInChI=1S/C12H18N6O/c1-13-5-9-2-3-17(6-9)7-10-4-11(19)18-12(16-10)14-8-15-18/h4,8-9,13H,2-3,5-7H2,1H3,(H,14,15,16)
InChIKeyYPLIPHYZSXMOEW-UHFFFAOYSA-N
MW262.32 g/mol
LogP-0.54
Rot. Bonds4

About 5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 63264390) has the molecular formula C12H18N6O and a molecular weight of 262.32 g/mol. Its IUPAC name is 5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID63264390
Molecular FormulaC12H18N6O
Molecular Weight262.32 g/mol
Exact Mass262.15
IUPAC Name5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCNCC1CCN(Cc2cc(=O)n3[nH]cnc3n2)C1
InChIInChI=1S/C12H18N6O/c1-13-5-9-2-3-17(6-9)7-10-4-11(19)18-12(16-10)14-8-15-18/h4,8-9,13H,2-3,5-7H2,1H3,(H,14,15,16)
InChIKeyYPLIPHYZSXMOEW-UHFFFAOYSA-N
XLogP-0.54
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 63264390) is 5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CNCC1CCN(Cc2cc(=O)n3[nH]cnc3n2)C1.
What is the InChIKey of 5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is YPLIPHYZSXMOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O/c1-13-5-9-2-3-17(6-9)7-10-4-11(19)18-12(16-10)14-8-15-18/h4,8-9,13H,2-3,5-7H2,1H3,(H,14,15,16).
What are the key properties of 5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 262.32 g/mol, XLogP of -0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 63264390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).