2-(3-methoxyphenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone

C22H30N6O3 — CID 122343448

IUPAC2-(3-methoxyphenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCOc1cccc(OCC(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)c1
InChIInChI=1S/C22H30N6O3/c1-25-6-8-26(9-7-25)20-15-21(24-17-23-20)27-10-12-28(13-11-27)22(29)16-31-19-5-3-4-18(14-19)30-2/h3-5,14-15,17H,6-13,16H2,1-2H3
InChIKeyBXPPENCNPSOIDS-UHFFFAOYSA-N
MW426.52 g/mol
LogP0.96
Rot. Bonds6

About 2-(3-methoxyphenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(3-methoxyphenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 122343448) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-(3-methoxyphenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID122343448
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Name2-(3-methoxyphenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCOc1cccc(OCC(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)c1
InChIInChI=1S/C22H30N6O3/c1-25-6-8-26(9-7-25)20-15-21(24-17-23-20)27-10-12-28(13-11-27)22(29)16-31-19-5-3-4-18(14-19)30-2/h3-5,14-15,17H,6-13,16H2,1-2H3
InChIKeyBXPPENCNPSOIDS-UHFFFAOYSA-N
XLogP0.96
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-methoxy-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122343340
2-(3-methoxyphenoxy)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122341561
2-(3-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 56698277
2-(4-chlorophenoxy)-1-[4-[6-(3-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 50841077
1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 122343519
1-[4-[6-(3-methoxyphenoxy)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 42806325
2-(3-methoxyphenoxy)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344106
3-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3-oxopropanoate
CID 2050396
2-(3-butoxyphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 4733176
2-[3-(hydroxymethyl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 28561862
2-(4-methoxyphenoxy)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 122333760
4-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3,5-dimethylbenzaldehyde
CID 2052205

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 122343448) is 2-(3-methoxyphenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone is COc1cccc(OCC(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)c1.
What is the InChIKey of 2-(3-methoxyphenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is BXPPENCNPSOIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-25-6-8-26(9-7-25)20-15-21(24-17-23-20)27-10-12-28(13-11-27)22(29)16-31-19-5-3-4-18(14-19)30-2/h3-5,14-15,17H,6-13,16H2,1-2H3.
What are the key properties of 2-(3-methoxyphenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(3-methoxyphenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 426.52 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122343448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).