2-(2,5-dichlorophenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone

C23H22Cl2N4O2 — CID 108759858

IUPAC2-(2,5-dichlorophenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1nc(-c2ccccc2)cc(N2CCN(C(=O)COc3cc(Cl)ccc3Cl)CC2)n1
InChIInChI=1S/C23H22Cl2N4O2/c1-16-26-20(17-5-3-2-4-6-17)14-22(27-16)28-9-11-29(12-10-28)23(30)15-31-21-13-18(24)7-8-19(21)25/h2-8,13-14H,9-12,15H2,1H3
InChIKeyGZEJQYCVBLAMME-UHFFFAOYSA-N
MW457.36 g/mol
LogP4.49
Rot. Bonds5

About 2-(2,5-dichlorophenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone

2-(2,5-dichlorophenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 108759858) has the molecular formula C23H22Cl2N4O2 and a molecular weight of 457.36 g/mol. Its IUPAC name is 2-(2,5-dichlorophenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-dichlorophenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID108759858
Molecular FormulaC23H22Cl2N4O2
Molecular Weight457.36 g/mol
Exact Mass456.11
IUPAC Name2-(2,5-dichlorophenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1nc(-c2ccccc2)cc(N2CCN(C(=O)COc3cc(Cl)ccc3Cl)CC2)n1
InChIInChI=1S/C23H22Cl2N4O2/c1-16-26-20(17-5-3-2-4-6-17)14-22(27-16)28-9-11-29(12-10-28)23(30)15-31-21-13-18(24)7-8-19(21)25/h2-8,13-14H,9-12,15H2,1H3
InChIKeyGZEJQYCVBLAMME-UHFFFAOYSA-N
XLogP4.49
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione
CID 108736985
2-(2,4-dichlorophenoxy)-1-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 60603145
2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 108759850
1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 108736942
(3-chlorophenyl)-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108759795
2-(4-chlorophenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108759860
1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-5-phenylpentane-1,5-dione
CID 108736956
2-(2-chlorophenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90516926
2-methyl-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108736910
4-(4-tert-butylphenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108759867
(4-ethoxyphenyl)-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108759809
2-(2-chlorophenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 26953597

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,5-dichlorophenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 108759858) is 2-(2,5-dichlorophenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,5-dichlorophenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,5-dichlorophenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone is Cc1nc(-c2ccccc2)cc(N2CCN(C(=O)COc3cc(Cl)ccc3Cl)CC2)n1.
What is the InChIKey of 2-(2,5-dichlorophenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is GZEJQYCVBLAMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O2/c1-16-26-20(17-5-3-2-4-6-17)14-22(27-16)28-9-11-29(12-10-28)23(30)15-31-21-13-18(24)7-8-19(21)25/h2-8,13-14H,9-12,15H2,1H3.
What are the key properties of 2-(2,5-dichlorophenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone?
2-(2,5-dichlorophenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 457.36 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 108759858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).