2-(4-fluorophenoxy)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone

C20H21FN6O2 — CID 122338730

IUPAC2-(4-fluorophenoxy)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1nccn1-c1cc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)ncn1
InChIInChI=1S/C20H21FN6O2/c1-15-22-6-7-27(15)19-12-18(23-14-24-19)25-8-10-26(11-9-25)20(28)13-29-17-4-2-16(21)3-5-17/h2-7,12,14H,8-11,13H2,1H3
InChIKeyMKHIGHWUXMBXSX-UHFFFAOYSA-N
MW396.43 g/mol
LogP1.84
Rot. Bonds5

About 2-(4-fluorophenoxy)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(4-fluorophenoxy)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 122338730) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID122338730
Molecular FormulaC20H21FN6O2
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Name2-(4-fluorophenoxy)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1nccn1-c1cc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)ncn1
InChIInChI=1S/C20H21FN6O2/c1-15-22-6-7-27(15)19-12-18(23-14-24-19)25-8-10-26(11-9-25)20(28)13-29-17-4-2-16(21)3-5-17/h2-7,12,14H,8-11,13H2,1H3
InChIKeyMKHIGHWUXMBXSX-UHFFFAOYSA-N
XLogP1.84
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-butoxyphenyl)-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121073791
1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-phenoxyethanone
CID 121113684
2-cyclopentyl-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122338719
[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 122338798
1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 122338832
2-(4-fluorophenoxy)-1-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122349079
2-(4-fluorophenoxy)-1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 110727442
(3,5-dimethoxyphenyl)-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70702483
1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-pyridin-3-yloxyethanone
CID 121113859
[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(2-phenoxyphenyl)methanone
CID 122338711
3-(3-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 122338790
(4-ethylphenyl)-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 56699638

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenoxy)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 122338730) is 2-(4-fluorophenoxy)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenoxy)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenoxy)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone is Cc1nccn1-c1cc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)ncn1.
What is the InChIKey of 2-(4-fluorophenoxy)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is MKHIGHWUXMBXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2/c1-15-22-6-7-27(15)19-12-18(23-14-24-19)25-8-10-26(11-9-25)20(28)13-29-17-4-2-16(21)3-5-17/h2-7,12,14H,8-11,13H2,1H3.
What are the key properties of 2-(4-fluorophenoxy)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(4-fluorophenoxy)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 396.43 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122338730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).