2-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C20H23ClFN5O2 — CID 83289948

IUPAC2-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCN(c2cc(Oc3ccc(F)c(Cl)c3)ncn2)CC1)N1CCCC1
InChIInChI=1S/C20H23ClFN5O2/c21-16-11-15(3-4-17(16)22)29-19-12-18(23-14-24-19)26-9-7-25(8-10-26)13-20(28)27-5-1-2-6-27/h3-4,11-12,14H,1-2,5-10,13H2
InChIKeyLMUFHDMHPDDKAM-UHFFFAOYSA-N
MW419.89 g/mol
LogP2.81
Rot. Bonds5

About 2-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 83289948) has the molecular formula C20H23ClFN5O2 and a molecular weight of 419.89 g/mol. Its IUPAC name is 2-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID83289948
Molecular FormulaC20H23ClFN5O2
Molecular Weight419.89 g/mol
Exact Mass419.15
IUPAC Name2-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCN(c2cc(Oc3ccc(F)c(Cl)c3)ncn2)CC1)N1CCCC1
InChIInChI=1S/C20H23ClFN5O2/c21-16-11-15(3-4-17(16)22)29-19-12-18(23-14-24-19)26-9-7-25(8-10-26)13-20(28)27-5-1-2-6-27/h3-4,11-12,14H,1-2,5-10,13H2
InChIKeyLMUFHDMHPDDKAM-UHFFFAOYSA-N
XLogP2.81
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

2-[4-[6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 42806342
1-[4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 24715591
1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
CID 93296919
[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone
CID 83281306
[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 83290001
1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 83281235
1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 93296747
1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one
CID 83281225
[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 83285223
1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]hexan-1-one
CID 83281711
1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 83287810
1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 24715350

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 83289948) is 2-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is O=C(CN1CCN(c2cc(Oc3ccc(F)c(Cl)c3)ncn2)CC1)N1CCCC1.
What is the InChIKey of 2-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is LMUFHDMHPDDKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN5O2/c21-16-11-15(3-4-17(16)22)29-19-12-18(23-14-24-19)26-9-7-25(8-10-26)13-20(28)27-5-1-2-6-27/h3-4,11-12,14H,1-2,5-10,13H2.
What are the key properties of 2-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 419.89 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 83289948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).