2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone

C28H34N4O3 — CID 108759850

IUPAC2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(c3cc(-c4ccccc4)nc(C)n3)CC2)c(C(C)(C)C)c1
InChIInChI=1S/C28H34N4O3/c1-20-29-24(21-9-7-6-8-10-21)18-26(30-20)31-13-15-32(16-14-31)27(33)19-35-25-12-11-22(34-5)17-23(25)28(2,3)4/h6-12,17-18H,13-16,19H2,1-5H3
InChIKeyXEEGDQFPDDICQV-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.49
Rot. Bonds6

About 2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone

2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 108759850) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID108759850
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(c3cc(-c4ccccc4)nc(C)n3)CC2)c(C(C)(C)C)c1
InChIInChI=1S/C28H34N4O3/c1-20-29-24(21-9-7-6-8-10-21)18-26(30-20)31-13-15-32(16-14-31)27(33)19-35-25-12-11-22(34-5)17-23(25)28(2,3)4/h6-12,17-18H,13-16,19H2,1-5H3
InChIKeyXEEGDQFPDDICQV-UHFFFAOYSA-N
XLogP4.49
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-tert-butylphenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108759867
2-(2,5-dichlorophenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 108759858
(E)-3-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108759826
1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 108736942
2-(2-methoxyphenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90516931
(E)-3-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-phenylprop-2-en-1-one
CID 108759839
(4-ethoxyphenyl)-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108759809
1-(5-chloro-2-methoxyphenyl)-4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione
CID 108736985
2-(2-methoxy-4-methylphenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 56764814
2-(2-chlorophenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90516926
1-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 122332287
2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 108765540

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 108759850) is 2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone is COc1ccc(OCC(=O)N2CCN(c3cc(-c4ccccc4)nc(C)n3)CC2)c(C(C)(C)C)c1.
What is the InChIKey of 2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is XEEGDQFPDDICQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-20-29-24(21-9-7-6-8-10-21)18-26(30-20)31-13-15-32(16-14-31)27(33)19-35-25-12-11-22(34-5)17-23(25)28(2,3)4/h6-12,17-18H,13-16,19H2,1-5H3.
What are the key properties of 2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone?
2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 474.61 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 108759850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).