2-[6-(3,8-diazabicyclo[4.2.0]octan-8-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde

C20H26N6O3 — CID 176929157

IUPAC2-[6-(3,8-diazabicyclo[4.2.0]octan-8-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde
SMILESCCc1c(N2CC3CCNCC32)c(=O)n2nc(C3=CCOCC3)nc2n1CC=O
InChIInChI=1S/C20H26N6O3/c1-2-15-17(25-12-14-3-6-21-11-16(14)25)19(28)26-20(24(15)7-8-27)22-18(23-26)13-4-9-29-10-5-13/h4,8,14,16,21H,2-3,5-7,9-12H2,1H3
InChIKeyYJMSHAPFYKTPIF-UHFFFAOYSA-N
MW398.47 g/mol
LogP0.25
Rot. Bonds5

About 2-[6-(3,8-diazabicyclo[4.2.0]octan-8-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde

2-[6-(3,8-diazabicyclo[4.2.0]octan-8-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde (PubChem CID 176929157) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-[6-(3,8-diazabicyclo[4.2.0]octan-8-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[6-(3,8-diazabicyclo[4.2.0]octan-8-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde
PubChem CID176929157
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Name2-[6-(3,8-diazabicyclo[4.2.0]octan-8-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde
SMILESCCc1c(N2CC3CCNCC32)c(=O)n2nc(C3=CCOCC3)nc2n1CC=O
InChIInChI=1S/C20H26N6O3/c1-2-15-17(25-12-14-3-6-21-11-16(14)25)19(28)26-20(24(15)7-8-27)22-18(23-26)13-4-9-29-10-5-13/h4,8,14,16,21H,2-3,5-7,9-12H2,1H3
InChIKeyYJMSHAPFYKTPIF-UHFFFAOYSA-N
XLogP0.25
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[6-(3,8-diazabicyclo[4.2.0]octan-8-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde with MolForge

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Related Compounds

4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-8-piperazin-1-yl-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
CID 176022934
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 176078916
2-(3,6-dihydro-2H-pyran-4-yl)-6-(2,3-dipropylpiperidin-1-yl)-5-ethyl-4-(2-oxopropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 176929246
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde
CID 176929401
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-6-piperidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde
CID 176929655

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,8-diazabicyclo[4.2.0]octan-8-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde?
The IUPAC name of 2-[6-(3,8-diazabicyclo[4.2.0]octan-8-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde (CID 176929157) is 2-[6-(3,8-diazabicyclo[4.2.0]octan-8-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde.
What is the SMILES notation for 2-[6-(3,8-diazabicyclo[4.2.0]octan-8-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde?
The canonical SMILES for 2-[6-(3,8-diazabicyclo[4.2.0]octan-8-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde is CCc1c(N2CC3CCNCC32)c(=O)n2nc(C3=CCOCC3)nc2n1CC=O.
What is the InChIKey of 2-[6-(3,8-diazabicyclo[4.2.0]octan-8-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde?
The InChIKey is YJMSHAPFYKTPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-2-15-17(25-12-14-3-6-21-11-16(14)25)19(28)26-20(24(15)7-8-27)22-18(23-26)13-4-9-29-10-5-13/h4,8,14,16,21H,2-3,5-7,9-12H2,1H3.
What are the key properties of 2-[6-(3,8-diazabicyclo[4.2.0]octan-8-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde?
2-[6-(3,8-diazabicyclo[4.2.0]octan-8-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde has a molecular weight of 398.47 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,8-diazabicyclo[4.2.0]octan-8-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde is sourced from PubChem (CID 176929157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).