2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

C21H29N5O2S — CID 86895330

IUPAC2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESCCOc1cc(C)nc(N2CCN(CC(=O)N3CCCC3c3cccs3)CC2)n1
InChIInChI=1S/C21H29N5O2S/c1-3-28-19-14-16(2)22-21(23-19)25-11-9-24(10-12-25)15-20(27)26-8-4-6-17(26)18-7-5-13-29-18/h5,7,13-14,17H,3-4,6,8-12,15H2,1-2H3
InChIKeyRDOAVPAADYCWAL-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.73
Rot. Bonds6

About 2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (PubChem CID 86895330) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
PubChem CID86895330
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESCCOc1cc(C)nc(N2CCN(CC(=O)N3CCCC3c3cccs3)CC2)n1
InChIInChI=1S/C21H29N5O2S/c1-3-28-19-14-16(2)22-21(23-19)25-11-9-24(10-12-25)15-20(27)26-8-4-6-17(26)18-7-5-13-29-18/h5,7,13-14,17H,3-4,6,8-12,15H2,1-2H3
InChIKeyRDOAVPAADYCWAL-UHFFFAOYSA-N
XLogP2.73
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-pyridin-2-ylpiperazin-1-yl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51199552
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 94871156
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327
1-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 63031694
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 95763078
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one
CID 134059910
1-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 95291866
2-[(3R)-3-methylpiperazin-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 104975229
2-[(2R)-2-methylmorpholin-4-yl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 124737947
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3,5-dimethoxy-4-methylbenzoate
CID 55371431

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (CID 86895330) is 2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is CCOc1cc(C)nc(N2CCN(CC(=O)N3CCCC3c3cccs3)CC2)n1.
What is the InChIKey of 2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The InChIKey is RDOAVPAADYCWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-3-28-19-14-16(2)22-21(23-19)25-11-9-24(10-12-25)15-20(27)26-8-4-6-17(26)18-7-5-13-29-18/h5,7,13-14,17H,3-4,6,8-12,15H2,1-2H3.
What are the key properties of 2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone has a molecular weight of 415.56 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 86895330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).