2-[4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol

C23H28N4OS — CID 45216279

IUPAC2-[4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
SMILESCc1ccccc1-c1ncc(CN2CCN(Cc3cccs3)C(CCO)C2)cn1
InChIInChI=1S/C23H28N4OS/c1-18-5-2-3-7-22(18)23-24-13-19(14-25-23)15-26-9-10-27(20(16-26)8-11-28)17-21-6-4-12-29-21/h2-7,12-14,20,28H,8-11,15-17H2,1H3
InChIKeyUULAANLSAHAROC-UHFFFAOYSA-N
MW408.57 g/mol
LogP3.58
Rot. Bonds7

About 2-[4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol

2-[4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol (PubChem CID 45216279) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 2-[4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
PubChem CID45216279
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name2-[4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
SMILESCc1ccccc1-c1ncc(CN2CCN(Cc3cccs3)C(CCO)C2)cn1
InChIInChI=1S/C23H28N4OS/c1-18-5-2-3-7-22(18)23-24-13-19(14-25-23)15-26-9-10-27(20(16-26)8-11-28)17-21-6-4-12-29-21/h2-7,12-14,20,28H,8-11,15-17H2,1H3
InChIKeyUULAANLSAHAROC-UHFFFAOYSA-N
XLogP3.58
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol with MolForge

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Related Compounds

2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol
CID 51903451
2-[(2S)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 28872070
2-[(2S)-1-(thiophen-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 51634081
2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 95188636
2-[(2R)-4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 51907458
methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]benzoate
CID 29217472
1-[4-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]thiophen-2-yl]ethanone
CID 45232287
2-[(2S)-4-(1H-pyrazol-5-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 29212757
2-[(2S)-1-[(2-methylphenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol
CID 30673653
2-[(2S)-4-(1-benzofuran-2-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 51634602
2-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-5-methoxyphenol
CID 45231377
2-[(2S)-1-benzyl-4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol
CID 51634332

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol (CID 45216279) is 2-[4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol is Cc1ccccc1-c1ncc(CN2CCN(Cc3cccs3)C(CCO)C2)cn1.
What is the InChIKey of 2-[4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol?
The InChIKey is UULAANLSAHAROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-18-5-2-3-7-22(18)23-24-13-19(14-25-23)15-26-9-10-27(20(16-26)8-11-28)17-21-6-4-12-29-21/h2-7,12-14,20,28H,8-11,15-17H2,1H3.
What are the key properties of 2-[4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol?
2-[4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol has a molecular weight of 408.57 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 45216279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).