2,5-dimethyl-6-(pyrrolidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C12H17N5O — CID 1491340

IUPAC2,5-dimethyl-6-(pyrrolidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(C)c(CN3CCCC3)c(=O)n2[nH]1
InChIInChI=1S/C12H17N5O/c1-8-10(7-16-5-3-4-6-16)11(18)17-12(13-8)14-9(2)15-17/h3-7H2,1-2H3,(H,13,14,15)
InChIKeyRECRARBOONXNDL-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.63
Rot. Bonds2

About 2,5-dimethyl-6-(pyrrolidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2,5-dimethyl-6-(pyrrolidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 1491340) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 2,5-dimethyl-6-(pyrrolidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2,5-dimethyl-6-(pyrrolidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID1491340
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name2,5-dimethyl-6-(pyrrolidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(C)c(CN3CCCC3)c(=O)n2[nH]1
InChIInChI=1S/C12H17N5O/c1-8-10(7-16-5-3-4-6-16)11(18)17-12(13-8)14-9(2)15-17/h3-7H2,1-2H3,(H,13,14,15)
InChIKeyRECRARBOONXNDL-UHFFFAOYSA-N
XLogP0.63
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-6-(pyrrolidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2,5-dimethyl-6-(pyrrolidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 1491340) is 2,5-dimethyl-6-(pyrrolidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2,5-dimethyl-6-(pyrrolidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2,5-dimethyl-6-(pyrrolidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(C)c(CN3CCCC3)c(=O)n2[nH]1.
What is the InChIKey of 2,5-dimethyl-6-(pyrrolidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is RECRARBOONXNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-8-10(7-16-5-3-4-6-16)11(18)17-12(13-8)14-9(2)15-17/h3-7H2,1-2H3,(H,13,14,15).
What are the key properties of 2,5-dimethyl-6-(pyrrolidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2,5-dimethyl-6-(pyrrolidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 247.30 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-6-(pyrrolidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 1491340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).