ethyl 2-[7-[4-(4-acetylphenyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate

C22H26N6O3 — CID 46094491

IUPACethyl 2-[7-[4-(4-acetylphenyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)nc2ncnn2c1N1CCN(c2ccc(C(C)=O)cc2)CC1
InChIInChI=1S/C22H26N6O3/c1-4-31-20(30)13-19-15(2)25-22-23-14-24-28(22)21(19)27-11-9-26(10-12-27)18-7-5-17(6-8-18)16(3)29/h5-8,14H,4,9-13H2,1-3H3
InChIKeyYZKSSJWYRQHCSM-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.07
Rot. Bonds6

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

ethyl 2-[7-[4-(4-acetylphenyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 46094491) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is ethyl 2-[7-[4-(4-acetylphenyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-[4-(4-acetylphenyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
PubChem CID46094491
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Nameethyl 2-[7-[4-(4-acetylphenyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)nc2ncnn2c1N1CCN(c2ccc(C(C)=O)cc2)CC1
InChIInChI=1S/C22H26N6O3/c1-4-31-20(30)13-19-15(2)25-22-23-14-24-28(22)21(19)27-11-9-26(10-12-27)18-7-5-17(6-8-18)16(3)29/h5-8,14H,4,9-13H2,1-3H3
InChIKeyYZKSSJWYRQHCSM-UHFFFAOYSA-N
XLogP2.07
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[7-[4-(4-acetylphenyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
ethyl 2-[5-methyl-7-(4-morpholin-4-ylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
CID 46097487
ethyl 2-[7-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
CID 46098269
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-(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-[5-methyl-7-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098443
ethyl 3-[5-methyl-7-[4-(4-phenoxybutanoyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098257
1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxylic acid
CID 175654822
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[4-(4-acetylphenyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The IUPAC name of ethyl 2-[7-[4-(4-acetylphenyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate (CID 46094491) is ethyl 2-[7-[4-(4-acetylphenyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[7-[4-(4-acetylphenyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The canonical SMILES for ethyl 2-[7-[4-(4-acetylphenyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate is CCOC(=O)Cc1c(C)nc2ncnn2c1N1CCN(c2ccc(C(C)=O)cc2)CC1.
What is the InChIKey of ethyl 2-[7-[4-(4-acetylphenyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The InChIKey is YZKSSJWYRQHCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-4-31-20(30)13-19-15(2)25-22-23-14-24-28(22)21(19)27-11-9-26(10-12-27)18-7-5-17(6-8-18)16(3)29/h5-8,14H,4,9-13H2,1-3H3.
What are the key properties of ethyl 2-[7-[4-(4-acetylphenyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
ethyl 2-[7-[4-(4-acetylphenyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate has a molecular weight of 422.49 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[4-(4-acetylphenyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 46094491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).