(2,4-dichlorophenyl)-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone

C22H19Cl2FN4O2 — CID 83281287

IUPAC(2,4-dichlorophenyl)-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
SMILESCC1CN(c2cc(Oc3ccccc3F)ncn2)CCN1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H19Cl2FN4O2/c1-14-12-28(8-9-29(14)22(30)16-7-6-15(23)10-17(16)24)20-11-21(27-13-26-20)31-19-5-3-2-4-18(19)25/h2-7,10-11,13-14H,8-9,12H2,1H3
InChIKeyHGGRUJRLIYITLO-UHFFFAOYSA-N
MW461.32 g/mol
LogP5.07
Rot. Bonds4

About (2,4-dichlorophenyl)-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone

(2,4-dichlorophenyl)-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone (PubChem CID 83281287) has the molecular formula C22H19Cl2FN4O2 and a molecular weight of 461.32 g/mol. Its IUPAC name is (2,4-dichlorophenyl)-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dichlorophenyl)-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
PubChem CID83281287
Molecular FormulaC22H19Cl2FN4O2
Molecular Weight461.32 g/mol
Exact Mass460.09
IUPAC Name(2,4-dichlorophenyl)-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
SMILESCC1CN(c2cc(Oc3ccccc3F)ncn2)CCN1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H19Cl2FN4O2/c1-14-12-28(8-9-29(14)22(30)16-7-6-15(23)10-17(16)24)20-11-21(27-13-26-20)31-19-5-3-2-4-18(19)25/h2-7,10-11,13-14H,8-9,12H2,1H3
InChIKeyHGGRUJRLIYITLO-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

(2,4-dichlorophenyl)-[(2R)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 93296647
(2-chlorophenyl)-[2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42872692
[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone
CID 83281306
[(2S)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 93296936
1-[(2R)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one
CID 93296512
[4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methoxyphenyl)methanone
CID 42872695
1-[(2R)-4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
CID 93340816
1-[(2S)-4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 93340818
3-chloro-1-[(2S)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 93296445
(E)-1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 42872739
1-[4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone
CID 83283868
[(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone
CID 93296770

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (2,4-dichlorophenyl)-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone (CID 83281287) is (2,4-dichlorophenyl)-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (2,4-dichlorophenyl)-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (2,4-dichlorophenyl)-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone is CC1CN(c2cc(Oc3ccccc3F)ncn2)CCN1C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2,4-dichlorophenyl)-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone?
The InChIKey is HGGRUJRLIYITLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN4O2/c1-14-12-28(8-9-29(14)22(30)16-7-6-15(23)10-17(16)24)20-11-21(27-13-26-20)31-19-5-3-2-4-18(19)25/h2-7,10-11,13-14H,8-9,12H2,1H3.
What are the key properties of (2,4-dichlorophenyl)-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone?
(2,4-dichlorophenyl)-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]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 (2,4-dichlorophenyl)-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 83281287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).