ethyl 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzoate

C20H25N5O3 — CID 109030481

IUPACethyl 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NCCC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C20H25N5O3/c1-2-28-19(27)16-4-6-17(7-5-16)21-11-8-18(26)24-12-14-25(15-13-24)20-22-9-3-10-23-20/h3-7,9-10,21H,2,8,11-15H2,1H3
InChIKeyJBLOEEXUPCLQCC-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.80
Rot. Bonds7

About ethyl 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzoate

ethyl 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzoate (PubChem CID 109030481) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzoate
PubChem CID109030481
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Nameethyl 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NCCC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C20H25N5O3/c1-2-28-19(27)16-4-6-17(7-5-16)21-11-8-18(26)24-12-14-25(15-13-24)20-22-9-3-10-23-20/h3-7,9-10,21H,2,8,11-15H2,1H3
InChIKeyJBLOEEXUPCLQCC-UHFFFAOYSA-N
XLogP1.80
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzoate with MolForge

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Related Compounds

3-(4-methoxyanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030451
ethyl 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]benzoate
CID 108500168
3-(4-propan-2-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030431
ethyl 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]benzoate
CID 109030572
3-(3-fluoroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030474
3-(4-ethylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 109030253
ethyl 4-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]benzoate
CID 17469283
2-(4-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 4803568
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030478
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-methoxybenzoate
CID 9011210
3-(3-chloro-2-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030442
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-(diethylamino)benzoate
CID 9203260

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzoate (CID 109030481) is ethyl 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzoate is CCOC(=O)c1ccc(NCCC(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of ethyl 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzoate?
The InChIKey is JBLOEEXUPCLQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-2-28-19(27)16-4-6-17(7-5-16)21-11-8-18(26)24-12-14-25(15-13-24)20-22-9-3-10-23-20/h3-7,9-10,21H,2,8,11-15H2,1H3.
What are the key properties of ethyl 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzoate?
ethyl 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzoate has a molecular weight of 383.45 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzoate is sourced from PubChem (CID 109030481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).