ethyl 4-[2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]piperazine-1-carboxylate

C23H28N6O3 — CID 50750328

IUPACethyl 4-[2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2c(C)nc3nc(-c4cccc(C)c4)nn3c2C)CC1
InChIInChI=1S/C23H28N6O3/c1-5-32-23(31)28-11-9-27(10-12-28)20(30)14-19-16(3)24-22-25-21(26-29(22)17(19)4)18-8-6-7-15(2)13-18/h6-8,13H,5,9-12,14H2,1-4H3
InChIKeyWXTKDTUWLSLMCK-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.56
Rot. Bonds4

About ethyl 4-[2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]piperazine-1-carboxylate (PubChem CID 50750328) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is ethyl 4-[2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]piperazine-1-carboxylate
PubChem CID50750328
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Nameethyl 4-[2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2c(C)nc3nc(-c4cccc(C)c4)nn3c2C)CC1
InChIInChI=1S/C23H28N6O3/c1-5-32-23(31)28-11-9-27(10-12-28)20(30)14-19-16(3)24-22-25-21(26-29(22)17(19)4)18-8-6-7-15(2)13-18/h6-8,13H,5,9-12,14H2,1-4H3
InChIKeyWXTKDTUWLSLMCK-UHFFFAOYSA-N
XLogP2.56
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-piperidin-1-ylethanone
CID 50750233
2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 50750252
2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 50750359
2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 97047590
1-(azepan-1-yl)-2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 50750374
2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2-hydroxyethyl)acetamide
CID 50750298
2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-methylphenyl)acetamide
CID 50750096
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 16622258
1-(azepan-1-yl)-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 50750167
ethyl 4-[2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 3239257
2-(5,7-dimethyl-2-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 50750115
ethyl 4-[5-methyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
CID 46262804

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]piperazine-1-carboxylate (CID 50750328) is ethyl 4-[2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cc2c(C)nc3nc(-c4cccc(C)c4)nn3c2C)CC1.
What is the InChIKey of ethyl 4-[2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is WXTKDTUWLSLMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-5-32-23(31)28-11-9-27(10-12-28)20(30)14-19-16(3)24-22-25-21(26-29(22)17(19)4)18-8-6-7-15(2)13-18/h6-8,13H,5,9-12,14H2,1-4H3.
What are the key properties of ethyl 4-[2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 436.52 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 50750328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).