methyl 2-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-oxoacetate

C22H26N6O3 — CID 46092716

IUPACmethyl 2-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)N1CCN(c2nc3nccc(-c4ccc(C(C)(C)C)cc4)n3n2)CC1
InChIInChI=1S/C22H26N6O3/c1-22(2,3)16-7-5-15(6-8-16)17-9-10-23-20-24-21(25-28(17)20)27-13-11-26(12-14-27)18(29)19(30)31-4/h5-10H,11-14H2,1-4H3
InChIKeyGKKZSBJMWYKMAG-UHFFFAOYSA-N
MW422.49 g/mol
LogP1.91
Rot. Bonds2

About methyl 2-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-oxoacetate

methyl 2-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-oxoacetate (PubChem CID 46092716) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is methyl 2-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-oxoacetate
PubChem CID46092716
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Namemethyl 2-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)N1CCN(c2nc3nccc(-c4ccc(C(C)(C)C)cc4)n3n2)CC1
InChIInChI=1S/C22H26N6O3/c1-22(2,3)16-7-5-15(6-8-16)17-9-10-23-20-24-21(25-28(17)20)27-13-11-26(12-14-27)18(29)19(30)31-4/h5-10H,11-14H2,1-4H3
InChIKeyGKKZSBJMWYKMAG-UHFFFAOYSA-N
XLogP1.91
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-3-methylsulfanylpropan-1-one
CID 46092714
(4-tert-butylphenyl)-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092766
1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 46092711
(2S)-1-[4-(7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]-2-chloropropan-1-one
CID 92758144
2-chloro-1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 46091514
7-(4-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1473228
[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 46092801
methyl 6-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-6-oxohexanoate
CID 46091447
2-(2-methoxyethoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 46092791
[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 46092765
[2-fluoro-4-(trifluoromethyl)phenyl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092739
(2,3,4,5,6-pentafluorophenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092841

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-oxoacetate (CID 46092716) is methyl 2-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-oxoacetate is COC(=O)C(=O)N1CCN(c2nc3nccc(-c4ccc(C(C)(C)C)cc4)n3n2)CC1.
What is the InChIKey of methyl 2-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-oxoacetate?
The InChIKey is GKKZSBJMWYKMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-22(2,3)16-7-5-15(6-8-16)17-9-10-23-20-24-21(25-28(17)20)27-13-11-26(12-14-27)18(29)19(30)31-4/h5-10H,11-14H2,1-4H3.
What are the key properties of methyl 2-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-oxoacetate?
methyl 2-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-oxoacetate has a molecular weight of 422.49 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-oxoacetate is sourced from PubChem (CID 46092716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).