ethyl 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]benzoate

C20H25N5O3 — CID 109030572

IUPACethyl 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C20H25N5O3/c1-2-28-19(27)16-4-6-17(7-5-16)23-18(26)8-11-24-12-14-25(15-13-24)20-21-9-3-10-22-20/h3-7,9-10H,2,8,11-15H2,1H3,(H,23,26)
InChIKeyZJCACCMBEMSCLG-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.80
Rot. Bonds7

About ethyl 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]benzoate

ethyl 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]benzoate (PubChem CID 109030572) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]benzoate
PubChem CID109030572
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Nameethyl 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C20H25N5O3/c1-2-28-19(27)16-4-6-17(7-5-16)23-18(26)8-11-24-12-14-25(15-13-24)20-21-9-3-10-22-20/h3-7,9-10H,2,8,11-15H2,1H3,(H,23,26)
InChIKeyZJCACCMBEMSCLG-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

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Related Compounds

ethyl 4-[3-(4-methylpiperazin-1-yl)propanoylamino]benzoate
CID 109017437
ethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 109029191
ethyl 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]benzoate
CID 108500168
N-(4-cyanophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 33473460
ethyl 6-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]pyridine-3-carboxylate
CID 33378820
ethyl 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzoate
CID 109030481
N-(3-acetamidophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109030558
ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
CID 109302171
ethyl 6-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyridine-3-carboxylate
CID 32800686
N-(4-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 109030344
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 24560890
methyl 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate
CID 109029947

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]benzoate (CID 109030572) is ethyl 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCN2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of ethyl 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]benzoate?
The InChIKey is ZJCACCMBEMSCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-2-28-19(27)16-4-6-17(7-5-16)23-18(26)8-11-24-12-14-25(15-13-24)20-21-9-3-10-22-20/h3-7,9-10H,2,8,11-15H2,1H3,(H,23,26).
What are the key properties of ethyl 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]benzoate?
ethyl 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]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-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]benzoate is sourced from PubChem (CID 109030572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).