1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]hexan-1-one

C20H24ClFN4O2 — CID 83281711

IUPAC1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCN(c2cc(Oc3ccc(Cl)cc3F)ncn2)CC1
InChIInChI=1S/C20H24ClFN4O2/c1-2-3-4-5-20(27)26-10-8-25(9-11-26)18-13-19(24-14-23-18)28-17-7-6-15(21)12-16(17)22/h6-7,12-14H,2-5,8-11H2,1H3
InChIKeyOTSFZUZFWRNTGV-UHFFFAOYSA-N
MW406.89 g/mol
LogP4.29
Rot. Bonds7

About 1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]hexan-1-one

1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]hexan-1-one (PubChem CID 83281711) has the molecular formula C20H24ClFN4O2 and a molecular weight of 406.89 g/mol. Its IUPAC name is 1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]hexan-1-one
PubChem CID83281711
Molecular FormulaC20H24ClFN4O2
Molecular Weight406.89 g/mol
Exact Mass406.16
IUPAC Name1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCN(c2cc(Oc3ccc(Cl)cc3F)ncn2)CC1
InChIInChI=1S/C20H24ClFN4O2/c1-2-3-4-5-20(27)26-10-8-25(9-11-26)18-13-19(24-14-23-18)28-17-7-6-15(21)12-16(17)22/h6-7,12-14H,2-5,8-11H2,1H3
InChIKeyOTSFZUZFWRNTGV-UHFFFAOYSA-N
XLogP4.29
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 83279848
4-(4-chloro-2-fluorophenoxy)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine
CID 42807406
[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 83285223
[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-chlorophenyl)methanone
CID 83290449
1-[(2R)-4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
CID 93340816
4-(4-chloro-2-fluorophenoxy)-6-piperazin-1-ylpyrimidine
CID 24716244
1-[4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 24715591
1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]heptan-1-one
CID 93296860
1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one
CID 93296777
1-[(2S)-4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 93340818
ethyl 4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate
CID 91634842
1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one
CID 4105444

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]hexan-1-one?
The IUPAC name of 1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]hexan-1-one (CID 83281711) is 1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]hexan-1-one?
The canonical SMILES for 1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]hexan-1-one is CCCCCC(=O)N1CCN(c2cc(Oc3ccc(Cl)cc3F)ncn2)CC1.
What is the InChIKey of 1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]hexan-1-one?
The InChIKey is OTSFZUZFWRNTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O2/c1-2-3-4-5-20(27)26-10-8-25(9-11-26)18-13-19(24-14-23-18)28-17-7-6-15(21)12-16(17)22/h6-7,12-14H,2-5,8-11H2,1H3.
What are the key properties of 1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]hexan-1-one?
1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]hexan-1-one has a molecular weight of 406.89 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 83281711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).