[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-chlorophenoxy)acetate

C19H21ClN4O4 — CID 55523322

IUPAC[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-chlorophenoxy)acetate
SMILESCC(OC(=O)COc1cccc(Cl)c1)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H21ClN4O4/c1-14(28-17(25)13-27-16-5-2-4-15(20)12-16)18(26)23-8-10-24(11-9-23)19-21-6-3-7-22-19/h2-7,12,14H,8-11,13H2,1H3
InChIKeyUCUDTXWJAFWMHW-UHFFFAOYSA-N
MW404.85 g/mol
LogP1.79
Rot. Bonds6

About [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-chlorophenoxy)acetate

[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-chlorophenoxy)acetate (PubChem CID 55523322) has the molecular formula C19H21ClN4O4 and a molecular weight of 404.85 g/mol. Its IUPAC name is [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-chlorophenoxy)acetate.

Molecular Properties

Compound Name[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-chlorophenoxy)acetate
PubChem CID55523322
Molecular FormulaC19H21ClN4O4
Molecular Weight404.85 g/mol
Exact Mass404.13
IUPAC Name[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-chlorophenoxy)acetate
SMILESCC(OC(=O)COc1cccc(Cl)c1)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H21ClN4O4/c1-14(28-17(25)13-27-16-5-2-4-15(20)12-16)18(26)23-8-10-24(11-9-23)19-21-6-3-7-22-19/h2-7,12,14H,8-11,13H2,1H3
InChIKeyUCUDTXWJAFWMHW-UHFFFAOYSA-N
XLogP1.79
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 55525851
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate
CID 55525968
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate
CID 55524229
(2S)-2-(2,4-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 40599258
(2R)-2-(2,5-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 42561175
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 46623604
2-(3-chlorophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2931302
(2S)-2-(4-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 42562844
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55540430
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 8982728
2-(3-chlorophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 43001973
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(4-bromophenoxy)acetate
CID 55419490

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-chlorophenoxy)acetate?
The IUPAC name of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-chlorophenoxy)acetate (CID 55523322) is [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-chlorophenoxy)acetate.
What is the SMILES notation for [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-chlorophenoxy)acetate?
The canonical SMILES for [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-chlorophenoxy)acetate is CC(OC(=O)COc1cccc(Cl)c1)C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-chlorophenoxy)acetate?
The InChIKey is UCUDTXWJAFWMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O4/c1-14(28-17(25)13-27-16-5-2-4-15(20)12-16)18(26)23-8-10-24(11-9-23)19-21-6-3-7-22-19/h2-7,12,14H,8-11,13H2,1H3.
What are the key properties of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-chlorophenoxy)acetate?
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-chlorophenoxy)acetate has a molecular weight of 404.85 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-(3-chlorophenoxy)acetate is sourced from PubChem (CID 55523322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).