4-(2,6-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one

C21H28N4O2 — CID 108755393

IUPAC4-(2,6-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
SMILESCc1cc(N2CCN(C(=O)CCCOc3c(C)cccc3C)CC2)ncn1
InChIInChI=1S/C21H28N4O2/c1-16-6-4-7-17(2)21(16)27-13-5-8-20(26)25-11-9-24(10-12-25)19-14-18(3)22-15-23-19/h4,6-7,14-15H,5,8-13H2,1-3H3
InChIKeyGGZQWHORFGQQHB-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.91
Rot. Bonds6

About 4-(2,6-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one

4-(2,6-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one (PubChem CID 108755393) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 4-(2,6-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2,6-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
PubChem CID108755393
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name4-(2,6-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
SMILESCc1cc(N2CCN(C(=O)CCCOc3c(C)cccc3C)CC2)ncn1
InChIInChI=1S/C21H28N4O2/c1-16-6-4-7-17(2)21(16)27-13-5-8-20(26)25-11-9-24(10-12-25)19-14-18(3)22-15-23-19/h4,6-7,14-15H,5,8-13H2,1-3H3
InChIKeyGGZQWHORFGQQHB-UHFFFAOYSA-N
XLogP2.91
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-chlorophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108755402
1-(4-butanoylpiperazin-1-yl)-4-(2,6-dimethylphenoxy)butan-1-one
CID 108569037
4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
CID 108764444
4-(2,6-dimethylphenoxy)-1-(4-quinolin-2-ylpiperazin-1-yl)butan-1-one
CID 108764157
2-(2-methylphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 133300459
4-(2,6-dimethylphenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536173
2-[6-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 108755320
2-(3,4-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 108755384
4-(2,6-dimethylphenoxy)-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 108534592
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2,6-dimethylphenoxy)butan-1-one
CID 108569040
4-(2,6-dimethylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546929
2-(4-chloro-3-methylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 108755381

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(2,6-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one (CID 108755393) is 4-(2,6-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2,6-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(2,6-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one is Cc1cc(N2CCN(C(=O)CCCOc3c(C)cccc3C)CC2)ncn1.
What is the InChIKey of 4-(2,6-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The InChIKey is GGZQWHORFGQQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-16-6-4-7-17(2)21(16)27-13-5-8-20(26)25-11-9-24(10-12-25)19-14-18(3)22-15-23-19/h4,6-7,14-15H,5,8-13H2,1-3H3.
What are the key properties of 4-(2,6-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one?
4-(2,6-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one has a molecular weight of 368.48 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 108755393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).