[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate

C17H19N5O4 — CID 9386251

IUPAC[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCC(=O)N2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C17H19N5O4/c1-12(23)13-9-14(20-10-13)16(25)26-11-15(24)21-5-7-22(8-6-21)17-18-3-2-4-19-17/h2-4,9-10,20H,5-8,11H2,1H3
InChIKeyLZHGFVWUIXGUND-UHFFFAOYSA-N
MW357.37 g/mol
LogP0.51
Rot. Bonds5

About [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9386251) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9386251
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCC(=O)N2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C17H19N5O4/c1-12(23)13-9-14(20-10-13)16(25)26-11-15(24)21-5-7-22(8-6-21)17-18-3-2-4-19-17/h2-4,9-10,20H,5-8,11H2,1H3
InChIKeyLZHGFVWUIXGUND-UHFFFAOYSA-N
XLogP0.51
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[2-(4-acetyl-1H-pyrrole-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 9385700
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-methoxybenzoate
CID 9011210
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-propan-2-ylbenzoate
CID 9019880
[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 18225321
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-formylbenzoate
CID 9019726
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate
CID 9231016
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 9343773
2-(3,5-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 2381168
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-(diethylamino)benzoate
CID 9203260
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-amino-4-chlorobenzoate
CID 9078959
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-methylcyclopropane-1-carboxylate
CID 51110303
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 40682092

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9386251) is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate is CC(=O)c1c[nH]c(C(=O)OCC(=O)N2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is LZHGFVWUIXGUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-12(23)13-9-14(20-10-13)16(25)26-11-15(24)21-5-7-22(8-6-21)17-18-3-2-4-19-17/h2-4,9-10,20H,5-8,11H2,1H3.
What are the key properties of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9386251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).