2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl 2,2-dimethylbutanoate

C13H18N4O2 — CID 59779852

IUPAC2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCc1nc2ncccn2n1
InChIInChI=1S/C13H18N4O2/c1-4-13(2,3)11(18)19-9-6-10-15-12-14-7-5-8-17(12)16-10/h5,7-8H,4,6,9H2,1-3H3
InChIKeyLEOICNKYVIZZTR-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.65
Rot. Bonds5

About 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl 2,2-dimethylbutanoate

2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl 2,2-dimethylbutanoate (PubChem CID 59779852) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl 2,2-dimethylbutanoate
PubChem CID59779852
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCc1nc2ncccn2n1
InChIInChI=1S/C13H18N4O2/c1-4-13(2,3)11(18)19-9-6-10-15-12-14-7-5-8-17(12)16-10/h5,7-8H,4,6,9H2,1-3H3
InChIKeyLEOICNKYVIZZTR-UHFFFAOYSA-N
XLogP1.65
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl 2,2-dimethylbutanoate (CID 59779852) is 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCc1nc2ncccn2n1.
What is the InChIKey of 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl 2,2-dimethylbutanoate?
The InChIKey is LEOICNKYVIZZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-4-13(2,3)11(18)19-9-6-10-15-12-14-7-5-8-17(12)16-10/h5,7-8H,4,6,9H2,1-3H3.
What are the key properties of 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl 2,2-dimethylbutanoate?
2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl 2,2-dimethylbutanoate has a molecular weight of 262.31 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59779852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).