3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one

C17H23N5O3 — CID 3242884

IUPAC3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
SMILESCc1nc2ncnn2c(C)c1CCC(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C17H23N5O3/c1-12-14(13(2)22-16(20-12)18-11-19-22)3-4-15(23)21-7-5-17(6-8-21)24-9-10-25-17/h11H,3-10H2,1-2H3
InChIKeyQGTJLKNEKOMEFK-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.04
Rot. Bonds3

About 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one

3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one (PubChem CID 3242884) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one.

Molecular Properties

Compound Name3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
PubChem CID3242884
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
SMILESCc1nc2ncnn2c(C)c1CCC(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C17H23N5O3/c1-12-14(13(2)22-16(20-12)18-11-19-22)3-4-15(23)21-7-5-17(6-8-21)24-9-10-25-17/h11H,3-10H2,1-2H3
InChIKeyQGTJLKNEKOMEFK-UHFFFAOYSA-N
XLogP1.04
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The IUPAC name of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one (CID 3242884) is 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one.
What is the SMILES notation for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The canonical SMILES for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one is Cc1nc2ncnn2c(C)c1CCC(=O)N1CCC2(CC1)OCCO2.
What is the InChIKey of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The InChIKey is QGTJLKNEKOMEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-12-14(13(2)22-16(20-12)18-11-19-22)3-4-15(23)21-7-5-17(6-8-21)24-9-10-25-17/h11H,3-10H2,1-2H3.
What are the key properties of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one has a molecular weight of 345.40 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one is sourced from PubChem (CID 3242884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).