2-(2-chloro-6-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

C20H23ClFN5O — CID 122343900

IUPAC2-(2-chloro-6-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCN(c2ccnc(N3CCCC3)n2)CC1
InChIInChI=1S/C20H23ClFN5O/c21-16-4-3-5-17(22)15(16)14-19(28)26-12-10-25(11-13-26)18-6-7-23-20(24-18)27-8-1-2-9-27/h3-7H,1-2,8-14H2
InChIKeyLFPFSEWJMMBZDX-UHFFFAOYSA-N
MW403.89 g/mol
LogP2.76
Rot. Bonds4

About 2-(2-chloro-6-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 122343900) has the molecular formula C20H23ClFN5O and a molecular weight of 403.89 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID122343900
Molecular FormulaC20H23ClFN5O
Molecular Weight403.89 g/mol
Exact Mass403.16
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCN(c2ccnc(N3CCCC3)n2)CC1
InChIInChI=1S/C20H23ClFN5O/c21-16-4-3-5-17(22)15(16)14-19(28)26-12-10-25(11-13-26)18-6-7-23-20(24-18)27-8-1-2-9-27/h3-7H,1-2,8-14H2
InChIKeyLFPFSEWJMMBZDX-UHFFFAOYSA-N
XLogP2.76
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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2-(2-chloro-6-fluorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
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2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8004063
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CID 122343780
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2-(2-chloro-6-fluorophenyl)-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]acetamide
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2-(2-chloro-6-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 91631571
2-(2-chloro-6-fluorophenyl)-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethanone
CID 37416921
2-(2-chloro-6-fluorophenyl)-1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122336789
1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-2-(2,6-dichlorophenyl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 122343900) is 2-(2-chloro-6-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is O=C(Cc1c(F)cccc1Cl)N1CCN(c2ccnc(N3CCCC3)n2)CC1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is LFPFSEWJMMBZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN5O/c21-16-4-3-5-17(22)15(16)14-19(28)26-12-10-25(11-13-26)18-6-7-23-20(24-18)27-8-1-2-9-27/h3-7H,1-2,8-14H2.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 403.89 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 122343900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).