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

C25H28N4O4 — CID 56764814

IUPAC2-(2-methoxy-4-methylphenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2cc(N3CCN(C(=O)COc4ccc(C)cc4OC)CC3)ncn2)cc1
InChIInChI=1S/C25H28N4O4/c1-18-4-9-22(23(14-18)32-3)33-16-25(30)29-12-10-28(11-13-29)24-15-21(26-17-27-24)19-5-7-20(31-2)8-6-19/h4-9,14-15,17H,10-13,16H2,1-3H3
InChIKeyXIRKNCNHZHQRQG-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.20
Rot. Bonds7

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

2-(2-methoxy-4-methylphenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 56764814) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-(2-methoxy-4-methylphenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxy-4-methylphenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID56764814
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name2-(2-methoxy-4-methylphenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2cc(N3CCN(C(=O)COc4ccc(C)cc4OC)CC3)ncn2)cc1
InChIInChI=1S/C25H28N4O4/c1-18-4-9-22(23(14-18)32-3)33-16-25(30)29-12-10-28(11-13-29)24-15-21(26-17-27-24)19-5-7-20(31-2)8-6-19/h4-9,14-15,17H,10-13,16H2,1-3H3
InChIKeyXIRKNCNHZHQRQG-UHFFFAOYSA-N
XLogP3.20
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-methoxyphenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90516931
2-(2-chlorophenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90516926
2-(2-methoxy-4-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 18104765
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-(2-methylphenoxy)ethanone
CID 121106959
(3,5-dimethylphenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90516881
2-(2-methoxy-4-methylphenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 90516685
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 121106979
2-ethyl-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 90516855
N-(3,5-dimethylphenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 53010087
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 121106826
N-(2,4-dimethoxyphenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 53103898

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-methylphenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-methoxy-4-methylphenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 56764814) is 2-(2-methoxy-4-methylphenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methoxy-4-methylphenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-methoxy-4-methylphenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone is COc1ccc(-c2cc(N3CCN(C(=O)COc4ccc(C)cc4OC)CC3)ncn2)cc1.
What is the InChIKey of 2-(2-methoxy-4-methylphenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is XIRKNCNHZHQRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-18-4-9-22(23(14-18)32-3)33-16-25(30)29-12-10-28(11-13-29)24-15-21(26-17-27-24)19-5-7-20(31-2)8-6-19/h4-9,14-15,17H,10-13,16H2,1-3H3.
What are the key properties of 2-(2-methoxy-4-methylphenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(2-methoxy-4-methylphenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 448.52 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-methylphenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 56764814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).