[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate

C26H28N4O5 — CID 55525968

IUPAC[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate
SMILESCC(OC(=O)COc1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C26H28N4O5/c1-20(25(32)29-14-16-30(17-15-29)26-27-12-5-13-28-26)35-24(31)19-34-23-10-8-22(9-11-23)33-18-21-6-3-2-4-7-21/h2-13,20H,14-19H2,1H3
InChIKeyLAJUDLDYQGOUJG-UHFFFAOYSA-N
MW476.53 g/mol
LogP2.71
Rot. Bonds9

About [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate

[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate (PubChem CID 55525968) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate.

Molecular Properties

Compound Name[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate
PubChem CID55525968
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate
SMILESCC(OC(=O)COc1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C26H28N4O5/c1-20(25(32)29-14-16-30(17-15-29)26-27-12-5-13-28-26)35-24(31)19-34-23-10-8-22(9-11-23)33-18-21-6-3-2-4-7-21/h2-13,20H,14-19H2,1H3
InChIKeyLAJUDLDYQGOUJG-UHFFFAOYSA-N
XLogP2.71
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate
CID 55525865
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 55526389
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(4-phenylmethoxyphenoxy)acetate
CID 55317024
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-chlorophenoxy)acetate
CID 55523322
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(4-bromophenoxy)acetate
CID 55419490
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate
CID 55524229
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 55525851
2-(4-phenylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 17249391
[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] 2-(4-benzoylphenoxy)acetate
CID 8925521
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate
CID 7839766
benzyl N-[(2R)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
CID 51641910
(2S)-2-(4-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 42562844

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate?
The IUPAC name of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate (CID 55525968) is [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate.
What is the SMILES notation for [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate?
The canonical SMILES for [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate is CC(OC(=O)COc1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate?
The InChIKey is LAJUDLDYQGOUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-20(25(32)29-14-16-30(17-15-29)26-27-12-5-13-28-26)35-24(31)19-34-23-10-8-22(9-11-23)33-18-21-6-3-2-4-7-21/h2-13,20H,14-19H2,1H3.
What are the key properties of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate?
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate has a molecular weight of 476.53 g/mol, XLogP of 2.71, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate is sourced from PubChem (CID 55525968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).