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

C19H23N5O2 — CID 55382085

IUPAC2-[4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OCC(O)CN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C19H23N5O2/c20-7-6-16-2-4-18(5-3-16)26-15-17(25)14-23-10-12-24(13-11-23)19-21-8-1-9-22-19/h1-5,8-9,17,25H,6,10-15H2
InChIKeyHCFHFVSMBSGRBR-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.10
Rot. Bonds7

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

2-[4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]acetonitrile (PubChem CID 55382085) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-[4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]acetonitrile
PubChem CID55382085
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name2-[4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OCC(O)CN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C19H23N5O2/c20-7-6-16-2-4-18(5-3-16)26-15-17(25)14-23-10-12-24(13-11-23)19-21-8-1-9-22-19/h1-5,8-9,17,25H,6,10-15H2
InChIKeyHCFHFVSMBSGRBR-UHFFFAOYSA-N
XLogP1.10
TPSA85.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-phenoxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 1485766
1-(4-methoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 4041027
1-(4-ethoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 51160406
1-(4-phenoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 42909864
methyl 4-[(2R)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]benzoate
CID 52532865
2-[4-[(2S)-2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propoxy]phenyl]acetonitrile
CID 30740953
2-[4-[(2R)-2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propoxy]phenyl]acetonitrile
CID 30740949
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-[(2S)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone
CID 31061773
1-(4-ethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol chloride
CID 53351867
2-[4-[(2S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]phenyl]acetonitrile
CID 94172251

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]acetonitrile (CID 55382085) is 2-[4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]acetonitrile is N#CCc1ccc(OCC(O)CN2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 2-[4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]acetonitrile?
The InChIKey is HCFHFVSMBSGRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c20-7-6-16-2-4-18(5-3-16)26-15-17(25)14-23-10-12-24(13-11-23)19-21-8-1-9-22-19/h1-5,8-9,17,25H,6,10-15H2.
What are the key properties of 2-[4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]acetonitrile?
2-[4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]acetonitrile has a molecular weight of 353.43 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]acetonitrile is sourced from PubChem (CID 55382085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).