2-(4-chloro-3-methylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone

C18H21ClN4O2 — CID 108755381

IUPAC2-(4-chloro-3-methylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)COc3ccc(Cl)c(C)c3)CC2)ncn1
InChIInChI=1S/C18H21ClN4O2/c1-13-9-15(3-4-16(13)19)25-11-18(24)23-7-5-22(6-8-23)17-10-14(2)20-12-21-17/h3-4,9-10,12H,5-8,11H2,1-2H3
InChIKeyHFSUTLIGYKSTKH-UHFFFAOYSA-N
MW360.85 g/mol
LogP2.47
Rot. Bonds4

About 2-(4-chloro-3-methylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone

2-(4-chloro-3-methylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 108755381) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID108755381
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name2-(4-chloro-3-methylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)COc3ccc(Cl)c(C)c3)CC2)ncn1
InChIInChI=1S/C18H21ClN4O2/c1-13-9-15(3-4-16(13)19)25-11-18(24)23-7-5-22(6-8-23)17-10-14(2)20-12-21-17/h3-4,9-10,12H,5-8,11H2,1-2H3
InChIKeyHFSUTLIGYKSTKH-UHFFFAOYSA-N
XLogP2.47
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 108755384
2-(4-chloro-3-methylphenoxy)-1-[4-[6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 17013111
2-(4-chloro-3-methylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]ethanone
CID 108764433
1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 24715350
2-(3,4-dimethylphenoxy)-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90626537
2-(4-chloro-3-methylphenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80706987
2-(4-chloro-3-methylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 883850
2-(4-chloro-3-methylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60958047
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylphenoxy)ethanone
CID 17174686
1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 83287810
2-(4-ethoxyphenoxy)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121106901
2-(3,4-dimethylphenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 26953586

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 108755381) is 2-(4-chloro-3-methylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone is Cc1cc(N2CCN(C(=O)COc3ccc(Cl)c(C)c3)CC2)ncn1.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is HFSUTLIGYKSTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-13-9-15(3-4-16(13)19)25-11-18(24)23-7-5-22(6-8-23)17-10-14(2)20-12-21-17/h3-4,9-10,12H,5-8,11H2,1-2H3.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone?
2-(4-chloro-3-methylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 360.85 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 108755381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).