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

C22H29N5O2 — CID 18566521

IUPAC2-(4-methoxyphenyl)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)cc1
InChIInChI=1S/C22H29N5O2/c1-17-15-20(25-9-3-4-10-25)24-22(23-17)27-13-11-26(12-14-27)21(28)16-18-5-7-19(29-2)8-6-18/h5-8,15H,3-4,9-14,16H2,1-2H3
InChIKeyOJXPISXQVQZAOB-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.29
Rot. Bonds5

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

2-(4-methoxyphenyl)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone (PubChem CID 18566521) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
PubChem CID18566521
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name2-(4-methoxyphenyl)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)cc1
InChIInChI=1S/C22H29N5O2/c1-17-15-20(25-9-3-4-10-25)24-22(23-17)27-13-11-26(12-14-27)21(28)16-18-5-7-19(29-2)8-6-18/h5-8,15H,3-4,9-14,16H2,1-2H3
InChIKeyOJXPISXQVQZAOB-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone (CID 18566521) is 2-(4-methoxyphenyl)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone is COc1ccc(CC(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone?
The InChIKey is OJXPISXQVQZAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-17-15-20(25-9-3-4-10-25)24-22(23-17)27-13-11-26(12-14-27)21(28)16-18-5-7-19(29-2)8-6-18/h5-8,15H,3-4,9-14,16H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone?
2-(4-methoxyphenyl)-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 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 18566521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).