[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone

C22H19Cl2FN4O2 — CID 83281306

IUPAC[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone
SMILESCC1CN(c2cc(Oc3ccc(F)c(Cl)c3)ncn2)CCN1C(=O)c1ccccc1Cl
InChIInChI=1S/C22H19Cl2FN4O2/c1-14-12-28(8-9-29(14)22(30)16-4-2-3-5-17(16)23)20-11-21(27-13-26-20)31-15-6-7-19(25)18(24)10-15/h2-7,10-11,13-14H,8-9,12H2,1H3
InChIKeyRARGLRNDWZOSRH-UHFFFAOYSA-N
MW461.32 g/mol
LogP5.07
Rot. Bonds4

About [4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone

[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone (PubChem CID 83281306) has the molecular formula C22H19Cl2FN4O2 and a molecular weight of 461.32 g/mol. Its IUPAC name is [4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone
PubChem CID83281306
Molecular FormulaC22H19Cl2FN4O2
Molecular Weight461.32 g/mol
Exact Mass460.09
IUPAC Name[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone
SMILESCC1CN(c2cc(Oc3ccc(F)c(Cl)c3)ncn2)CCN1C(=O)c1ccccc1Cl
InChIInChI=1S/C22H19Cl2FN4O2/c1-14-12-28(8-9-29(14)22(30)16-4-2-3-5-17(16)23)20-11-21(27-13-26-20)31-15-6-7-19(25)18(24)10-15/h2-7,10-11,13-14H,8-9,12H2,1H3
InChIKeyRARGLRNDWZOSRH-UHFFFAOYSA-N
XLogP5.07
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.32
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 83281235
(2,4-dichlorophenyl)-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 83281287
[(2R)-4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone
CID 93296598
[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone
CID 83281305
(2-chlorophenyl)-[2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42872692
1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 93296747
1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
CID 93296919
(3-chlorophenyl)-[(2R)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 93296822
[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-phenylmethanone
CID 83287799
1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one
CID 83281225
1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
CID 24715593
[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 83281297

Frequently Asked Questions

What is the IUPAC name of [4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone?
The IUPAC name of [4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone (CID 83281306) is [4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone?
The canonical SMILES for [4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone is CC1CN(c2cc(Oc3ccc(F)c(Cl)c3)ncn2)CCN1C(=O)c1ccccc1Cl.
What is the InChIKey of [4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone?
The InChIKey is RARGLRNDWZOSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN4O2/c1-14-12-28(8-9-29(14)22(30)16-4-2-3-5-17(16)23)20-11-21(27-13-26-20)31-15-6-7-19(25)18(24)10-15/h2-7,10-11,13-14H,8-9,12H2,1H3.
What are the key properties of [4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone?
[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone has a molecular weight of 461.32 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 83281306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).