2-(3,5-dimethylphenoxy)-1-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]ethanone

C20H25FN4O2 — CID 133421398

IUPAC2-(3,5-dimethylphenoxy)-1-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCCc1ncnc(N2CCN(C(=O)COc3cc(C)cc(C)c3)CC2)c1F
InChIInChI=1S/C20H25FN4O2/c1-4-17-19(21)20(23-13-22-17)25-7-5-24(6-8-25)18(26)12-27-16-10-14(2)9-15(3)11-16/h9-11,13H,4-8,12H2,1-3H3
InChIKeyPEDQWXOSBXVQBJ-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.52
Rot. Bonds5

About 2-(3,5-dimethylphenoxy)-1-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]ethanone

2-(3,5-dimethylphenoxy)-1-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 133421398) has the molecular formula C20H25FN4O2 and a molecular weight of 372.44 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-1-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-1-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID133421398
Molecular FormulaC20H25FN4O2
Molecular Weight372.44 g/mol
Exact Mass372.20
IUPAC Name2-(3,5-dimethylphenoxy)-1-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCCc1ncnc(N2CCN(C(=O)COc3cc(C)cc(C)c3)CC2)c1F
InChIInChI=1S/C20H25FN4O2/c1-4-17-19(21)20(23-13-22-17)25-7-5-24(6-8-25)18(26)12-27-16-10-14(2)9-15(3)11-16/h9-11,13H,4-8,12H2,1-3H3
InChIKeyPEDQWXOSBXVQBJ-UHFFFAOYSA-N
XLogP2.52
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 2381168
ethyl 4-[2-(3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate
CID 3334137
2-(3,5-dimethylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 9048338
1-[2-(3,5-dimethylphenoxy)acetyl]piperidin-4-one
CID 39361344
1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-4-one
CID 106832557
2-[4-[2-(3,5-dimethylphenoxy)acetyl]piperazin-1-yl]acetic acid
CID 119934690
2-(3,5-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 21173488
2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 84593441
[1-(6-ethyl-5-fluoropyrimidin-4-yl)azetidin-3-yl]-pyrrolidin-1-ylmethanone
CID 165434880
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone
CID 39073089
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]ethanone
CID 17018407
1-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-ol
CID 103880054

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-1-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethylphenoxy)-1-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]ethanone (CID 133421398) is 2-(3,5-dimethylphenoxy)-1-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-1-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-1-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]ethanone is CCc1ncnc(N2CCN(C(=O)COc3cc(C)cc(C)c3)CC2)c1F.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-1-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is PEDQWXOSBXVQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2/c1-4-17-19(21)20(23-13-22-17)25-7-5-24(6-8-25)18(26)12-27-16-10-14(2)9-15(3)11-16/h9-11,13H,4-8,12H2,1-3H3.
What are the key properties of 2-(3,5-dimethylphenoxy)-1-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]ethanone?
2-(3,5-dimethylphenoxy)-1-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 372.44 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)-1-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 133421398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).