2-(3-methylphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone

C21H26N6O2 — CID 53202727

IUPAC2-(3-methylphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCN(c3cc(C(C)C)n4cnnc4n3)CC2)c1
InChIInChI=1S/C21H26N6O2/c1-15(2)18-12-19(23-21-24-22-14-27(18)21)25-7-9-26(10-8-25)20(28)13-29-17-6-4-5-16(3)11-17/h4-6,11-12,14-15H,7-10,13H2,1-3H3
InChIKeyZDCYEUQURCHTKF-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.28
Rot. Bonds5

About 2-(3-methylphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone

2-(3-methylphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone (PubChem CID 53202727) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
PubChem CID53202727
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name2-(3-methylphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCN(c3cc(C(C)C)n4cnnc4n3)CC2)c1
InChIInChI=1S/C21H26N6O2/c1-15(2)18-12-19(23-21-24-22-14-27(18)21)25-7-9-26(10-8-25)20(28)13-29-17-6-4-5-16(3)11-17/h4-6,11-12,14-15H,7-10,13H2,1-3H3
InChIKeyZDCYEUQURCHTKF-UHFFFAOYSA-N
XLogP2.28
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-methylphenyl)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
CID 53202722
(2S)-2-phenoxy-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
CID 95114511
2-(4-chlorophenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
CID 53202491
1-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 16883365
2-(3-methylphenoxy)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 122333018
1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 122340259
2-(3-methylphenoxy)-1-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 121058835
(3-methylthiophen-2-yl)-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 53202706
3-methyl-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one;oxalic acid
CID 171154691
1-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 122339980
1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 108736942
4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid
CID 2050307

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methylphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone (CID 53202727) is 2-(3-methylphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone is Cc1cccc(OCC(=O)N2CCN(c3cc(C(C)C)n4cnnc4n3)CC2)c1.
What is the InChIKey of 2-(3-methylphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
The InChIKey is ZDCYEUQURCHTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-15(2)18-12-19(23-21-24-22-14-27(18)21)25-7-9-26(10-8-25)20(28)13-29-17-6-4-5-16(3)11-17/h4-6,11-12,14-15H,7-10,13H2,1-3H3.
What are the key properties of 2-(3-methylphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
2-(3-methylphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone has a molecular weight of 394.48 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 53202727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).