2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone

C17H27N5O2 — CID 124964626

IUPAC2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
SMILESO=C(CN1CCN(CCO)CC1)N1CCC[C@H](c2ccncn2)C1
InChIInChI=1S/C17H27N5O2/c23-11-10-20-6-8-21(9-7-20)13-17(24)22-5-1-2-15(12-22)16-3-4-18-14-19-16/h3-4,14-15,23H,1-2,5-13H2/t15-/m0/s1
InChIKeyHYQOGKAYYYSPON-HNNXBMFYSA-N
MW333.44 g/mol
LogP-0.21
Rot. Bonds5

About 2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone

2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone (PubChem CID 124964626) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
PubChem CID124964626
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
SMILESO=C(CN1CCN(CCO)CC1)N1CCC[C@H](c2ccncn2)C1
InChIInChI=1S/C17H27N5O2/c23-11-10-20-6-8-21(9-7-20)13-17(24)22-5-1-2-15(12-22)16-3-4-18-14-19-16/h3-4,14-15,23H,1-2,5-13H2/t15-/m0/s1
InChIKeyHYQOGKAYYYSPON-HNNXBMFYSA-N
XLogP-0.21
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[3-(6-methylpyrazin-2-yl)piperidin-1-yl]ethanone
CID 110102514
3-(2-methylpyrazol-3-yl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]propan-1-one
CID 124989317
(3S)-N-[4-(azepan-1-yl)butyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide
CID 126437475
N-[2-oxo-2-(3-pyrimidin-4-ylpiperidin-1-yl)ethyl]methanesulfonamide
CID 110096368
1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 110114925
5-methyl-1-[2-oxo-2-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethyl]pyrimidine-2,4-dione
CID 99937306
2-(4-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124965599
4-phenoxy-1-(3-pyrimidin-4-ylpiperidin-1-yl)butan-1-one
CID 90651078
1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 90649172
2-(2-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124971378
(1-methylimidazol-2-yl)-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 124980175
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-pyrimidin-4-ylpiperidin-1-yl)ethanone
CID 110096420

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone (CID 124964626) is 2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone is O=C(CN1CCN(CCO)CC1)N1CCC[C@H](c2ccncn2)C1.
What is the InChIKey of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone?
The InChIKey is HYQOGKAYYYSPON-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27N5O2/c23-11-10-20-6-8-21(9-7-20)13-17(24)22-5-1-2-15(12-22)16-3-4-18-14-19-16/h3-4,14-15,23H,1-2,5-13H2/t15-/m0/s1.
What are the key properties of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone?
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone has a molecular weight of 333.44 g/mol, XLogP of -0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone is sourced from PubChem (CID 124964626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).