2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C20H26N4O — CID 110766851

IUPAC2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCC(C)(C)c1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C20H26N4O/c1-20(2,3)17-7-5-16(6-8-17)15-18(25)23-11-13-24(14-12-23)19-21-9-4-10-22-19/h4-10H,11-15H2,1-3H3
InChIKeyCHDCBJYOMGNTJQ-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.67
Rot. Bonds3

About 2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 110766851) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID110766851
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCC(C)(C)c1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C20H26N4O/c1-20(2,3)17-7-5-16(6-8-17)15-18(25)23-11-13-24(14-12-23)19-21-9-4-10-22-19/h4-10H,11-15H2,1-3H3
InChIKeyCHDCBJYOMGNTJQ-UHFFFAOYSA-N
XLogP2.67
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 5163593
2-(4-ethoxyphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17249493
[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
CID 9129754
N-(4-tert-butylphenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108884869
2-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 110766836
2-(4-tert-butylphenyl)-1-(4-ethylsulfonylpiperazin-1-yl)ethanone
CID 110804732
tert-butyl N-[4-oxo-4-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]anilino]butyl]carbamate
CID 55673210
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110773513
3-methyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butane-1-sulfonamide
CID 56573401
2-(1H-indol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 84577578
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822
2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 95394838

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 110766851) is 2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is CC(C)(C)c1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is CHDCBJYOMGNTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-20(2,3)17-7-5-16(6-8-17)15-18(25)23-11-13-24(14-12-23)19-21-9-4-10-22-19/h4-10H,11-15H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 338.45 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110766851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).