[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(3,4-dimethoxyphenyl)acetate

C20H24N4O5 — CID 9201050

IUPAC[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)N2CCN(c3ncccn3)CC2)cc1OC
InChIInChI=1S/C20H24N4O5/c1-27-16-5-4-15(12-17(16)28-2)13-19(26)29-14-18(25)23-8-10-24(11-9-23)20-21-6-3-7-22-20/h3-7,12H,8-11,13-14H2,1-2H3
InChIKeyYWHUAUKIVJCUPC-UHFFFAOYSA-N
MW400.44 g/mol
LogP0.93
Rot. Bonds7

About [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(3,4-dimethoxyphenyl)acetate

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 9201050) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(3,4-dimethoxyphenyl)acetate
PubChem CID9201050
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)N2CCN(c3ncccn3)CC2)cc1OC
InChIInChI=1S/C20H24N4O5/c1-27-16-5-4-15(12-17(16)28-2)13-19(26)29-14-18(25)23-8-10-24(11-9-23)20-21-6-3-7-22-20/h3-7,12H,8-11,13-14H2,1-2H3
InChIKeyYWHUAUKIVJCUPC-UHFFFAOYSA-N
XLogP0.93
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(2-methoxy-5-methylphenyl)acetate
CID 8543377
2-[(3,4-dimethoxyphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109003047
N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108949887
2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8682026
3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109027810
2-[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 145112936
2-[2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenoxy]-1-morpholin-4-ylethanone
CID 131938428
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 108506303
[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 55731631
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-methoxybenzoate
CID 9011210
[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 9201217
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766734

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(3,4-dimethoxyphenyl)acetate (CID 9201050) is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(3,4-dimethoxyphenyl)acetate is COc1ccc(CC(=O)OCC(=O)N2CCN(c3ncccn3)CC2)cc1OC.
What is the InChIKey of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is YWHUAUKIVJCUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-27-16-5-4-15(12-17(16)28-2)13-19(26)29-14-18(25)23-8-10-24(11-9-23)20-21-6-3-7-22-20/h3-7,12H,8-11,13-14H2,1-2H3.
What are the key properties of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(3,4-dimethoxyphenyl)acetate?
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 400.44 g/mol, XLogP of 0.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 9201050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).