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

C19H21N5O4 — CID 108500168

IUPACethyl 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C19H21N5O4/c1-2-28-18(27)14-4-6-15(7-5-14)22-16(25)17(26)23-10-12-24(13-11-23)19-20-8-3-9-21-19/h3-9H,2,10-13H2,1H3,(H,22,25)
InChIKeyWJWRQJKRJONPKS-UHFFFAOYSA-N
MW383.41 g/mol
LogP0.94
Rot. Bonds4

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

ethyl 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]benzoate (PubChem CID 108500168) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is ethyl 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]benzoate
PubChem CID108500168
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Nameethyl 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C19H21N5O4/c1-2-28-18(27)14-4-6-15(7-5-14)22-16(25)17(26)23-10-12-24(13-11-23)19-20-8-3-9-21-19/h3-9H,2,10-13H2,1H3,(H,22,25)
InChIKeyWJWRQJKRJONPKS-UHFFFAOYSA-N
XLogP0.94
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]benzoate
CID 109030572
ethyl 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzoate
CID 109030481
ethyl 4-[(2-morpholin-4-yl-2-oxoacetyl)amino]benzoate
CID 2250451
2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 108531694
ethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate
CID 108531691
N-(3-chloro-4-methoxyphenyl)-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 108501278
ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
CID 109302171
N-(2-ethylphenyl)-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 108530365
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-(diethylamino)benzoate
CID 9203260
ethyl 4-[[4-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperazine-1-carbonyl]amino]benzoate
CID 86809385
N-(2-amino-5-methylphenyl)-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 108531692
N-(2-butan-2-ylphenyl)-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 108531684

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]benzoate (CID 108500168) is ethyl 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of ethyl 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]benzoate?
The InChIKey is WJWRQJKRJONPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-2-28-18(27)14-4-6-15(7-5-14)22-16(25)17(26)23-10-12-24(13-11-23)19-20-8-3-9-21-19/h3-9H,2,10-13H2,1H3,(H,22,25).
What are the key properties of ethyl 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]benzoate?
ethyl 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]benzoate has a molecular weight of 383.41 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 108500168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).