2-(3-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

C22H29N5O — CID 122344113

IUPAC2-(3-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1cccc(CC(=O)N2CCN(c3ccnc(N4CCCCC4)n3)CC2)c1
InChIInChI=1S/C22H29N5O/c1-18-6-5-7-19(16-18)17-21(28)26-14-12-25(13-15-26)20-8-9-23-22(24-20)27-10-3-2-4-11-27/h5-9,16H,2-4,10-15,17H2,1H3
InChIKeyIZMFTWNTUDKFBX-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.67
Rot. Bonds4

About 2-(3-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

2-(3-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 122344113) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-(3-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID122344113
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name2-(3-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1cccc(CC(=O)N2CCN(c3ccnc(N4CCCCC4)n3)CC2)c1
InChIInChI=1S/C22H29N5O/c1-18-6-5-7-19(16-18)17-21(28)26-14-12-25(13-15-26)20-8-9-23-22(24-20)27-10-3-2-4-11-27/h5-9,16H,2-4,10-15,17H2,1H3
InChIKeyIZMFTWNTUDKFBX-UHFFFAOYSA-N
XLogP2.67
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-naphthalen-1-yl-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122343780
1-[4-(4-acetyl-2-pyridinyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone
CID 138381357
2-(3-methylphenyl)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 13298536
2-(3-methoxyphenoxy)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344106
2-(2-chloro-6-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122343900
2-(1H-indol-3-yl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344019
2-(4-methoxyphenoxy)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344107
2-cyclopentyl-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122343767
(E)-3-(2-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 122344226
2-(3-methylphenyl)-1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122337223
N-(2,4-dimethylphenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921853
1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110665106

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 122344113) is 2-(3-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is Cc1cccc(CC(=O)N2CCN(c3ccnc(N4CCCCC4)n3)CC2)c1.
What is the InChIKey of 2-(3-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is IZMFTWNTUDKFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-18-6-5-7-19(16-18)17-21(28)26-14-12-25(13-15-26)20-8-9-23-22(24-20)27-10-3-2-4-11-27/h5-9,16H,2-4,10-15,17H2,1H3.
What are the key properties of 2-(3-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
2-(3-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 379.51 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 122344113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).