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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

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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