ethyl 3-[5-methyl-7-[4-(4-phenoxybutanoyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

C25H32N6O4 — CID 46098257

IUPACethyl 3-[5-methyl-7-[4-(4-phenoxybutanoyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCCOC(=O)CCc1c(C)nc2ncnn2c1N1CCN(C(=O)CCCOc2ccccc2)CC1
InChIInChI=1S/C25H32N6O4/c1-3-34-23(33)12-11-21-19(2)28-25-26-18-27-31(25)24(21)30-15-13-29(14-16-30)22(32)10-7-17-35-20-8-5-4-6-9-20/h4-6,8-9,18H,3,7,10-17H2,1-2H3
InChIKeyQQZJJOGGUOMCQS-UHFFFAOYSA-N
MW480.57 g/mol
LogP2.44
Rot. Bonds10

About ethyl 3-[5-methyl-7-[4-(4-phenoxybutanoyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

ethyl 3-[5-methyl-7-[4-(4-phenoxybutanoyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (PubChem CID 46098257) has the molecular formula C25H32N6O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is ethyl 3-[5-methyl-7-[4-(4-phenoxybutanoyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-methyl-7-[4-(4-phenoxybutanoyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
PubChem CID46098257
Molecular FormulaC25H32N6O4
Molecular Weight480.57 g/mol
Exact Mass480.25
IUPAC Nameethyl 3-[5-methyl-7-[4-(4-phenoxybutanoyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCCOC(=O)CCc1c(C)nc2ncnn2c1N1CCN(C(=O)CCCOc2ccccc2)CC1
InChIInChI=1S/C25H32N6O4/c1-3-34-23(33)12-11-21-19(2)28-25-26-18-27-31(25)24(21)30-15-13-29(14-16-30)22(32)10-7-17-35-20-8-5-4-6-9-20/h4-6,8-9,18H,3,7,10-17H2,1-2H3
InChIKeyQQZJJOGGUOMCQS-UHFFFAOYSA-N
XLogP2.44
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[7-(4-butanoylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098226
ethyl 4-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-4-oxobutanoate
CID 46098232
ethyl 3-[7-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 42691644
ethyl 3-[7-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098394
ethyl 3-[7-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098751
ethyl 3-[7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098408
ethyl 3-[7-[4-[2-[di(propan-2-yl)amino]ethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46097471
ethyl 3-[5-methyl-7-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098443
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 55479794
ethyl 3-[7-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098411
ethyl 2-[7-(azonan-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
CID 46096736
ethyl 2-[7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
CID 46096747

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-methyl-7-[4-(4-phenoxybutanoyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The IUPAC name of ethyl 3-[5-methyl-7-[4-(4-phenoxybutanoyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (CID 46098257) is ethyl 3-[5-methyl-7-[4-(4-phenoxybutanoyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-methyl-7-[4-(4-phenoxybutanoyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The canonical SMILES for ethyl 3-[5-methyl-7-[4-(4-phenoxybutanoyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is CCOC(=O)CCc1c(C)nc2ncnn2c1N1CCN(C(=O)CCCOc2ccccc2)CC1.
What is the InChIKey of ethyl 3-[5-methyl-7-[4-(4-phenoxybutanoyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The InChIKey is QQZJJOGGUOMCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O4/c1-3-34-23(33)12-11-21-19(2)28-25-26-18-27-31(25)24(21)30-15-13-29(14-16-30)22(32)10-7-17-35-20-8-5-4-6-9-20/h4-6,8-9,18H,3,7,10-17H2,1-2H3.
What are the key properties of ethyl 3-[5-methyl-7-[4-(4-phenoxybutanoyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
ethyl 3-[5-methyl-7-[4-(4-phenoxybutanoyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate has a molecular weight of 480.57 g/mol, XLogP of 2.44, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-methyl-7-[4-(4-phenoxybutanoyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 46098257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).