2-[(2S)-1-[(2-methylphenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol

C20H28N4OS — CID 30673653

IUPAC2-[(2S)-1-[(2-methylphenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol
SMILESCSc1ncc(CN2CCN(Cc3ccccc3C)[C@@H](CCO)C2)cn1
InChIInChI=1S/C20H28N4OS/c1-16-5-3-4-6-18(16)14-24-9-8-23(15-19(24)7-10-25)13-17-11-21-20(26-2)22-12-17/h3-6,11-12,19,25H,7-10,13-15H2,1-2H3/t19-/m0/s1
InChIKeyKNYLDDGDGRPFDN-IBGZPJMESA-N
MW372.54 g/mol
LogP2.58
Rot. Bonds7

About 2-[(2S)-1-[(2-methylphenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol

2-[(2S)-1-[(2-methylphenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol (PubChem CID 30673653) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 2-[(2S)-1-[(2-methylphenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-[(2-methylphenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol
PubChem CID30673653
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name2-[(2S)-1-[(2-methylphenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol
SMILESCSc1ncc(CN2CCN(Cc3ccccc3C)[C@@H](CCO)C2)cn1
InChIInChI=1S/C20H28N4OS/c1-16-5-3-4-6-18(16)14-24-9-8-23(15-19(24)7-10-25)13-17-11-21-20(26-2)22-12-17/h3-6,11-12,19,25H,7-10,13-15H2,1-2H3/t19-/m0/s1
InChIKeyKNYLDDGDGRPFDN-IBGZPJMESA-N
XLogP2.58
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1-(2-phenylethyl)piperazin-2-yl]ethanol
CID 45248351
2-[1-[(2-methylphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
CID 45245970
2-[(2R)-1-[(5-methylfuran-2-yl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol
CID 98566079
2-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 45240182
2-[(2S)-4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 28731718
2-[1-[(2-methylphenyl)methyl]-4-(1H-pyrazol-5-ylmethyl)piperazin-2-yl]ethanol
CID 45250534
2-[(2S)-4-[(3,4-dimethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 51635489
4-[[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 45239967
2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 45227496
2-[(2R)-1-[(2-methylphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol
CID 98586577
2-[(2S)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 30673490
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 45206531

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2-methylphenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-[(2-methylphenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol (CID 30673653) is 2-[(2S)-1-[(2-methylphenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-[(2-methylphenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-[(2-methylphenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol is CSc1ncc(CN2CCN(Cc3ccccc3C)[C@@H](CCO)C2)cn1.
What is the InChIKey of 2-[(2S)-1-[(2-methylphenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol?
The InChIKey is KNYLDDGDGRPFDN-IBGZPJMESA-N. The full InChI is InChI=1S/C20H28N4OS/c1-16-5-3-4-6-18(16)14-24-9-8-23(15-19(24)7-10-25)13-17-11-21-20(26-2)22-12-17/h3-6,11-12,19,25H,7-10,13-15H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-[(2S)-1-[(2-methylphenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol?
2-[(2S)-1-[(2-methylphenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol has a molecular weight of 372.54 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2-methylphenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 30673653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).