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

C19H25N5O3 — CID 176929655

IUPAC2-[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
SMILESCCc1c(N2CCCCC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC=O
InChIInChI=1S/C19H25N5O3/c1-2-15-16(22-8-4-3-5-9-22)18(26)24-19(23(15)10-11-25)20-17(21-24)14-6-12-27-13-7-14/h6,11H,2-5,7-10,12-13H2,1H3
InChIKeyVRUQWVGUURRSGT-UHFFFAOYSA-N
MW371.44 g/mol
LogP1.45
Rot. Bonds5

About 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

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 (PubChem CID 176929655) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID176929655
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name2-[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
SMILESCCc1c(N2CCCCC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC=O
InChIInChI=1S/C19H25N5O3/c1-2-15-16(22-8-4-3-5-9-22)18(26)24-19(23(15)10-11-25)20-17(21-24)14-6-12-27-13-7-14/h6,11H,2-5,7-10,12-13H2,1H3
InChIKeyVRUQWVGUURRSGT-UHFFFAOYSA-N
XLogP1.45
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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]-2,2-difluoroacetaldehyde
CID 177031096
tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166140482
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid
CID 166140510
tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166140955
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid
CID 166140997
tert-butyl 2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetate
CID 171622999
2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid
CID 171623058
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
ethyl 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]acetate
CID 176221838
tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-4-(2-ethoxy-2-oxoethyl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 176222218
ethyl 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]acetate;hydrochloride
CID 176403583

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1c(N2CCCCC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC=O.
What is the InChIKey of 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?
The InChIKey is VRUQWVGUURRSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-2-15-16(22-8-4-3-5-9-22)18(26)24-19(23(15)10-11-25)20-17(21-24)14-6-12-27-13-7-14/h6,11H,2-5,7-10,12-13H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 371.44 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176929655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).