2-[(2S)-1-benzyl-4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol

C24H27ClN4O — CID 51634332

IUPAC2-[(2S)-1-benzyl-4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol
SMILESOCC[C@H]1CN(Cc2cnc(-c3ccc(Cl)cc3)nc2)CCN1Cc1ccccc1
InChIInChI=1S/C24H27ClN4O/c25-22-8-6-21(7-9-22)24-26-14-20(15-27-24)16-28-11-12-29(23(18-28)10-13-30)17-19-4-2-1-3-5-19/h1-9,14-15,23,30H,10-13,16-18H2/t23-/m0/s1
InChIKeyABXUNKFPSUJBEL-QHCPKHFHSA-N
MW422.96 g/mol
LogP3.87
Rot. Bonds7

About 2-[(2S)-1-benzyl-4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol

2-[(2S)-1-benzyl-4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol (PubChem CID 51634332) has the molecular formula C24H27ClN4O and a molecular weight of 422.96 g/mol. Its IUPAC name is 2-[(2S)-1-benzyl-4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-benzyl-4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol
PubChem CID51634332
Molecular FormulaC24H27ClN4O
Molecular Weight422.96 g/mol
Exact Mass422.19
IUPAC Name2-[(2S)-1-benzyl-4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol
SMILESOCC[C@H]1CN(Cc2cnc(-c3ccc(Cl)cc3)nc2)CCN1Cc1ccccc1
InChIInChI=1S/C24H27ClN4O/c25-22-8-6-21(7-9-22)24-26-14-20(15-27-24)16-28-11-12-29(23(18-28)10-13-30)17-19-4-2-1-3-5-19/h1-9,14-15,23,30H,10-13,16-18H2/t23-/m0/s1
InChIKeyABXUNKFPSUJBEL-QHCPKHFHSA-N
XLogP3.87
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-1-benzyl-4-(pyridin-3-ylmethyl)piperazin-2-yl]ethanol
CID 92629095
2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol
CID 51903451
2-[4-[(2-aminopyrimidin-5-yl)methyl]-1-(2-phenylethyl)piperazin-2-yl]ethanol
CID 45172266
(1,4-dibenzylpiperazin-2-yl)methanol
CID 10827800
2-[(2R)-4-benzyl-1-(2-methylpropyl)piperazin-2-yl]ethanol
CID 98575530
2-[(2R)-1-benzyl-4-[(4-pyrazol-1-ylphenyl)methyl]piperazin-2-yl]ethanol
CID 92764868
2-[4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1-(2-phenylethyl)piperazin-2-yl]ethanol
CID 45248351
2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 45189352
dideuterio-(1,4-dibenzylpiperazin-2-yl)methanol
CID 170598960
2-[4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 45216279
2-[(2R)-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 98566789
2-[(2S)-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 28730365

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-benzyl-4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-benzyl-4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol (CID 51634332) is 2-[(2S)-1-benzyl-4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-benzyl-4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-benzyl-4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol is OCC[C@H]1CN(Cc2cnc(-c3ccc(Cl)cc3)nc2)CCN1Cc1ccccc1.
What is the InChIKey of 2-[(2S)-1-benzyl-4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol?
The InChIKey is ABXUNKFPSUJBEL-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H27ClN4O/c25-22-8-6-21(7-9-22)24-26-14-20(15-27-24)16-28-11-12-29(23(18-28)10-13-30)17-19-4-2-1-3-5-19/h1-9,14-15,23,30H,10-13,16-18H2/t23-/m0/s1.
What are the key properties of 2-[(2S)-1-benzyl-4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol?
2-[(2S)-1-benzyl-4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol has a molecular weight of 422.96 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-benzyl-4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 51634332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).