1-[3-[(2S)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone

C19H24N4O3 — CID 31061773

IUPAC1-[3-[(2S)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone
SMILESCC(=O)c1cccc(OC[C@@H](O)CN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C19H24N4O3/c1-15(24)16-4-2-5-18(12-16)26-14-17(25)13-22-8-10-23(11-9-22)19-20-6-3-7-21-19/h2-7,12,17,25H,8-11,13-14H2,1H3/t17-/m0/s1
InChIKeyWGECUAFBUYQHAA-KRWDZBQOSA-N
MW356.43 g/mol
LogP1.24
Rot. Bonds7

About 1-[3-[(2S)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone

1-[3-[(2S)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone (PubChem CID 31061773) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-[3-[(2S)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(2S)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone
PubChem CID31061773
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name1-[3-[(2S)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone
SMILESCC(=O)c1cccc(OC[C@@H](O)CN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C19H24N4O3/c1-15(24)16-4-2-5-18(12-16)26-14-17(25)13-22-8-10-23(11-9-22)19-20-6-3-7-21-19/h2-7,12,17,25H,8-11,13-14H2,1H3/t17-/m0/s1
InChIKeyWGECUAFBUYQHAA-KRWDZBQOSA-N
XLogP1.24
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-[3-(3-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenyl]ethanone
CID 55346104
1-(3-methoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 5150847
1-(3-methoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol chloride
CID 53347090
1-[3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 10738043
1-[3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]ethanone
CID 11314650
(2S)-1-phenoxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 1485766
1-[3-[2-hydroxy-3-(4-propyl-1,4-diazepan-1-yl)propoxy]phenyl]ethanone
CID 111120281
methyl 4-[(2R)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]benzoate
CID 52532865
1-(4-ethoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 51160406
1-(4-methoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 4041027
1-[3-[2-hydroxy-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propoxy]phenyl]ethanone
CID 55361764
1-(4-phenoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 42909864

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone?
The IUPAC name of 1-[3-[(2S)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone (CID 31061773) is 1-[3-[(2S)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(2S)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-[(2S)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone is CC(=O)c1cccc(OC[C@@H](O)CN2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of 1-[3-[(2S)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone?
The InChIKey is WGECUAFBUYQHAA-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-15(24)16-4-2-5-18(12-16)26-14-17(25)13-22-8-10-23(11-9-22)19-20-6-3-7-21-19/h2-7,12,17,25H,8-11,13-14H2,1H3/t17-/m0/s1.
What are the key properties of 1-[3-[(2S)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone?
1-[3-[(2S)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone has a molecular weight of 356.43 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone is sourced from PubChem (CID 31061773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).