2-(3,4-dimethylphenoxy)-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone

C20H23N7O2 — CID 90626537

IUPAC2-(3,4-dimethylphenoxy)-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCN(c3cc(-n4cncn4)ncn3)CC2)cc1C
InChIInChI=1S/C20H23N7O2/c1-15-3-4-17(9-16(15)2)29-11-20(28)26-7-5-25(6-8-26)18-10-19(23-13-22-18)27-14-21-12-24-27/h3-4,9-10,12-14H,5-8,11H2,1-2H3
InChIKeyYVLQYCURBYZSIU-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.40
Rot. Bonds5

About 2-(3,4-dimethylphenoxy)-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(3,4-dimethylphenoxy)-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 90626537) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID90626537
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name2-(3,4-dimethylphenoxy)-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCN(c3cc(-n4cncn4)ncn3)CC2)cc1C
InChIInChI=1S/C20H23N7O2/c1-15-3-4-17(9-16(15)2)29-11-20(28)26-7-5-25(6-8-26)18-10-19(23-13-22-18)27-14-21-12-24-27/h3-4,9-10,12-14H,5-8,11H2,1-2H3
InChIKeyYVLQYCURBYZSIU-UHFFFAOYSA-N
XLogP1.40
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,4-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 108755384
2-(4-chloro-3-methylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 108755381
2-(3,4-dimethylphenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 26953586
2-cyclohexyl-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90626424
2-(3-methoxyphenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122343448
2-(3,4-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108753330
N-(2-phenoxyethyl)-4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 90627092
2-(4-chloro-3-methylphenoxy)-1-[4-[6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 17013111
2-(4-ethoxyphenoxy)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121106901
1-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 108568804
1-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 48867807
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626649

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethylphenoxy)-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 90626537) is 2-(3,4-dimethylphenoxy)-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone is Cc1ccc(OCC(=O)N2CCN(c3cc(-n4cncn4)ncn3)CC2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is YVLQYCURBYZSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-15-3-4-17(9-16(15)2)29-11-20(28)26-7-5-25(6-8-26)18-10-19(23-13-22-18)27-14-21-12-24-27/h3-4,9-10,12-14H,5-8,11H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenoxy)-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(3,4-dimethylphenoxy)-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 393.45 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90626537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).