1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone

C25H28N4O3 — CID 121106959

IUPAC1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCCOc1ccc(-c2cc(N3CCN(C(=O)COc4ccccc4C)CC3)ncn2)cc1
InChIInChI=1S/C25H28N4O3/c1-3-31-21-10-8-20(9-11-21)22-16-24(27-18-26-22)28-12-14-29(15-13-28)25(30)17-32-23-7-5-4-6-19(23)2/h4-11,16,18H,3,12-15,17H2,1-2H3
InChIKeyUYCOTYLSEFATMJ-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.58
Rot. Bonds7

About 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone

1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone (PubChem CID 121106959) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone
PubChem CID121106959
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCCOc1ccc(-c2cc(N3CCN(C(=O)COc4ccccc4C)CC3)ncn2)cc1
InChIInChI=1S/C25H28N4O3/c1-3-31-21-10-8-20(9-11-21)22-16-24(27-18-26-22)28-12-14-29(15-13-28)25(30)17-32-23-7-5-4-6-19(23)2/h4-11,16,18H,3,12-15,17H2,1-2H3
InChIKeyUYCOTYLSEFATMJ-UHFFFAOYSA-N
XLogP3.58
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-ethoxyphenoxy)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121106901
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 121106826
2-(2-methoxyphenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90516931
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 121106819
2-(2-chlorophenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90516926
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 121106918
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 121106979
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 121106890
2-(4-ethoxyphenyl)-1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121107096
[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 121106852
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-ethylbutan-1-one
CID 121106877
cyclopropyl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121106815

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone?
The IUPAC name of 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone (CID 121106959) is 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone is CCOc1ccc(-c2cc(N3CCN(C(=O)COc4ccccc4C)CC3)ncn2)cc1.
What is the InChIKey of 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone?
The InChIKey is UYCOTYLSEFATMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-3-31-21-10-8-20(9-11-21)22-16-24(27-18-26-22)28-12-14-29(15-13-28)25(30)17-32-23-7-5-4-6-19(23)2/h4-11,16,18H,3,12-15,17H2,1-2H3.
What are the key properties of 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone?
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone has a molecular weight of 432.52 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 121106959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).