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

C22H29N5O2 — CID 122339470

IUPAC2-(2-methylphenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)COc3ccccc3C)CC2)nc(N2CCCC2)n1
InChIInChI=1S/C22H29N5O2/c1-17-7-3-4-8-19(17)29-16-21(28)26-13-11-25(12-14-26)20-15-18(2)23-22(24-20)27-9-5-6-10-27/h3-4,7-8,15H,5-6,9-14,16H2,1-2H3
InChIKeyJVSRMXKOSFNTNB-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.42
Rot. Bonds5

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

2-(2-methylphenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 122339470) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-(2-methylphenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methylphenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID122339470
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name2-(2-methylphenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)COc3ccccc3C)CC2)nc(N2CCCC2)n1
InChIInChI=1S/C22H29N5O2/c1-17-7-3-4-8-19(17)29-16-21(28)26-13-11-25(12-14-26)20-15-18(2)23-22(24-20)27-9-5-6-10-27/h3-4,7-8,15H,5-6,9-14,16H2,1-2H3
InChIKeyJVSRMXKOSFNTNB-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

2-(2-fluorophenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122339473
2-(3-methylphenoxy)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 122333018
(2-methylphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047604
1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 122337970
2-(2-methylphenoxy)-1-(4-quinoxalin-2-ylpiperazin-1-yl)ethanone
CID 108741413
2-(4-methoxyphenoxy)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 122333760
2-(2-chlorophenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 26953597
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 40829090
N-(2-ethoxyphenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 56921511
3,3,3-trifluoro-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122339575
1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914873
1-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 122339980

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-methylphenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 122339470) is 2-(2-methylphenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methylphenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-methylphenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is Cc1cc(N2CCN(C(=O)COc3ccccc3C)CC2)nc(N2CCCC2)n1.
What is the InChIKey of 2-(2-methylphenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is JVSRMXKOSFNTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-17-7-3-4-8-19(17)29-16-21(28)26-13-11-25(12-14-26)20-15-18(2)23-22(24-20)27-9-5-6-10-27/h3-4,7-8,15H,5-6,9-14,16H2,1-2H3.
What are the key properties of 2-(2-methylphenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
2-(2-methylphenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-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-(2-methylphenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 122339470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).