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

C22H20ClFN4O — CID 56537530

IUPAC2-(2-chloro-6-fluorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCN(c2ccnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H20ClFN4O/c23-18-7-4-8-19(24)17(18)15-21(29)28-13-11-27(12-14-28)20-9-10-25-22(26-20)16-5-2-1-3-6-16/h1-10H,11-15H2
InChIKeyMDEITIRKGIQANL-UHFFFAOYSA-N
MW410.88 g/mol
LogP3.83
Rot. Bonds4

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

2-(2-chloro-6-fluorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 56537530) has the molecular formula C22H20ClFN4O and a molecular weight of 410.88 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID56537530
Molecular FormulaC22H20ClFN4O
Molecular Weight410.88 g/mol
Exact Mass410.13
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCN(c2ccnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H20ClFN4O/c23-18-7-4-8-19(24)17(18)15-21(29)28-13-11-27(12-14-28)20-9-10-25-22(26-20)16-5-2-1-3-6-16/h1-10H,11-15H2
InChIKeyMDEITIRKGIQANL-UHFFFAOYSA-N
XLogP3.83
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chlorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56528341
2-(2-chloro-6-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122343900
2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8004063
2-(2-chloro-6-fluorophenyl)-1-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344562
2-(2-chloro-6-fluorophenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone
CID 91904653
(2-chloro-4,5-difluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537354
(5-chloro-2-fluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56527948
2-(2-chloro-6-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 91631571
6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide
CID 68737482
2-(2-nitrophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537459
(E)-3-(4-chlorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 56537399
2-(2-chloro-6-fluorophenyl)-1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]ethanone
CID 75527325

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 56537530) is 2-(2-chloro-6-fluorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone is O=C(Cc1c(F)cccc1Cl)N1CCN(c2ccnc(-c3ccccc3)n2)CC1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is MDEITIRKGIQANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O/c23-18-7-4-8-19(24)17(18)15-21(29)28-13-11-27(12-14-28)20-9-10-25-22(26-20)16-5-2-1-3-6-16/h1-10H,11-15H2.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 410.88 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 56537530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).