2-(2-methylphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone

C18H22N4O — CID 133300459

IUPAC2-(2-methylphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)Cc3ccccc3C)CC2)ncn1
InChIInChI=1S/C18H22N4O/c1-14-5-3-4-6-16(14)12-18(23)22-9-7-21(8-10-22)17-11-15(2)19-13-20-17/h3-6,11,13H,7-10,12H2,1-2H3
InChIKeyPGTXDFDUCUTPOM-UHFFFAOYSA-N
MW310.40 g/mol
LogP1.98
Rot. Bonds3

About 2-(2-methylphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone

2-(2-methylphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 133300459) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-(2-methylphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methylphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID133300459
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name2-(2-methylphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)Cc3ccccc3C)CC2)ncn1
InChIInChI=1S/C18H22N4O/c1-14-5-3-4-6-16(14)12-18(23)22-9-7-21(8-10-22)17-11-15(2)19-13-20-17/h3-6,11,13H,7-10,12H2,1-2H3
InChIKeyPGTXDFDUCUTPOM-UHFFFAOYSA-N
XLogP1.98
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,6-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108755393
2-(3,4-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 108755384
2-(2-methylphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]ethanone
CID 75527246
2-(2-methylphenyl)-1-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 121145945
2-[6-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 108755320
2-(2-chlorophenyl)-1-[4-(6-ethoxypyrimidin-4-yl)piperazin-1-yl]ethanone
CID 133464156
4-(2-chlorophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108755402
(2-iodophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108755287
2-(4-chloro-3-methylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 108755381
(2-methoxyphenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108755273
1-[4-(3-bromophenyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 113079434
1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 110665105

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-methylphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 133300459) is 2-(2-methylphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methylphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-methylphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone is Cc1cc(N2CCN(C(=O)Cc3ccccc3C)CC2)ncn1.
What is the InChIKey of 2-(2-methylphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is PGTXDFDUCUTPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-14-5-3-4-6-16(14)12-18(23)22-9-7-21(8-10-22)17-11-15(2)19-13-20-17/h3-6,11,13H,7-10,12H2,1-2H3.
What are the key properties of 2-(2-methylphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone?
2-(2-methylphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 310.40 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 133300459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).