2-(3-methylphenoxy)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone

C22H29N5O2 — CID 122333018

IUPAC2-(3-methylphenoxy)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)c1
InChIInChI=1S/C22H29N5O2/c1-17-6-5-7-19(14-17)29-16-21(28)26-10-12-27(13-11-26)22-23-18(2)15-20(24-22)25-8-3-4-9-25/h5-7,14-15H,3-4,8-13,16H2,1-2H3
InChIKeyOCWSRDKTQJHBGB-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.42
Rot. Bonds5

About 2-(3-methylphenoxy)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone

2-(3-methylphenoxy)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone (PubChem CID 122333018) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenoxy)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
PubChem CID122333018
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name2-(3-methylphenoxy)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)c1
InChIInChI=1S/C22H29N5O2/c1-17-6-5-7-19(14-17)29-16-21(28)26-10-12-27(13-11-26)22-23-18(2)15-20(24-22)25-8-3-4-9-25/h5-7,14-15H,3-4,8-13,16H2,1-2H3
InChIKeyOCWSRDKTQJHBGB-UHFFFAOYSA-N
XLogP2.42
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 122339980
2-(2-methylphenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122339470
2-(2-fluorophenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122339473
2-(4-methoxyphenoxy)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 122333760
1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 122340259
2-(3-methoxyphenoxy)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344106
1-[4-[2-(3-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796496
1-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 16883365
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 40829090
2-(3-methylphenoxy)-1-[4-[6-(2-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122335790
4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid
CID 2050307
2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55440445

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methylphenoxy)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone (CID 122333018) is 2-(3-methylphenoxy)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenoxy)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylphenoxy)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone is Cc1cccc(OCC(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)c1.
What is the InChIKey of 2-(3-methylphenoxy)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone?
The InChIKey is OCWSRDKTQJHBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-17-6-5-7-19(14-17)29-16-21(28)26-10-12-27(13-11-26)22-23-18(2)15-20(24-22)25-8-3-4-9-25/h5-7,14-15H,3-4,8-13,16H2,1-2H3.
What are the key properties of 2-(3-methylphenoxy)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone?
2-(3-methylphenoxy)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone has a molecular weight of 395.51 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 122333018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).