2-(3,4-dimethylphenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

C22H30N4O2 — CID 26953586

IUPAC2-(3,4-dimethylphenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)COc3ccc(C)c(C)c3)CC2)nc(C(C)C)n1
InChIInChI=1S/C22H30N4O2/c1-15(2)22-23-18(5)13-20(24-22)25-8-10-26(11-9-25)21(27)14-28-19-7-6-16(3)17(4)12-19/h6-7,12-13,15H,8-11,14H2,1-5H3
InChIKeyYEVBQZVPXZSPKW-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.25
Rot. Bonds5

About 2-(3,4-dimethylphenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

2-(3,4-dimethylphenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 26953586) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID26953586
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name2-(3,4-dimethylphenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)COc3ccc(C)c(C)c3)CC2)nc(C(C)C)n1
InChIInChI=1S/C22H30N4O2/c1-15(2)22-23-18(5)13-20(24-22)25-8-10-26(11-9-25)21(27)14-28-19-7-6-16(3)17(4)12-19/h6-7,12-13,15H,8-11,14H2,1-5H3
InChIKeyYEVBQZVPXZSPKW-UHFFFAOYSA-N
XLogP3.25
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.25
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-(2-chlorophenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 26953597
4-(methylamino)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119837026
3-hydroxy-3-methyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 154839417
1-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 108568804
1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 108544348
(2,5-dimethoxyphenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 26953730
N-[2-(3-methylphenoxy)ethyl]-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 46445438
3-(4-ethylphenyl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 38711927
2-(4-chloro-3-methylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 108755381
N-(4-methoxyphenyl)-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 30938906
2-(3,4-dimethylphenoxy)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]ethanone
CID 108763865

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethylphenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 26953586) is 2-(3,4-dimethylphenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is Cc1cc(N2CCN(C(=O)COc3ccc(C)c(C)c3)CC2)nc(C(C)C)n1.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is YEVBQZVPXZSPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-15(2)22-23-18(5)13-20(24-22)25-8-10-26(11-9-25)21(27)14-28-19-7-6-16(3)17(4)12-19/h6-7,12-13,15H,8-11,14H2,1-5H3.
What are the key properties of 2-(3,4-dimethylphenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
2-(3,4-dimethylphenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 382.51 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 26953586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).