[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-fluoro-4-methoxybenzoate

C18H19FN4O4 — CID 8540586

IUPAC[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N2CCN(c3ncccn3)CC2)cc1F
InChIInChI=1S/C18H19FN4O4/c1-26-15-4-3-13(11-14(15)19)17(25)27-12-16(24)22-7-9-23(10-8-22)18-20-5-2-6-21-18/h2-6,11H,7-10,12H2,1H3
InChIKeyVOMBPGNXBQLUDB-UHFFFAOYSA-N
MW374.37 g/mol
LogP1.13
Rot. Bonds5

About [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-fluoro-4-methoxybenzoate

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-fluoro-4-methoxybenzoate (PubChem CID 8540586) has the molecular formula C18H19FN4O4 and a molecular weight of 374.37 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-fluoro-4-methoxybenzoate
PubChem CID8540586
Molecular FormulaC18H19FN4O4
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N2CCN(c3ncccn3)CC2)cc1F
InChIInChI=1S/C18H19FN4O4/c1-26-15-4-3-13(11-14(15)19)17(25)27-12-16(24)22-7-9-23(10-8-22)18-20-5-2-6-21-18/h2-6,11H,7-10,12H2,1H3
InChIKeyVOMBPGNXBQLUDB-UHFFFAOYSA-N
XLogP1.13
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-fluoro-4-methoxybenzoate?
The IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-fluoro-4-methoxybenzoate (CID 8540586) is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-fluoro-4-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-fluoro-4-methoxybenzoate?
The canonical SMILES for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-fluoro-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)N2CCN(c3ncccn3)CC2)cc1F.
What is the InChIKey of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-fluoro-4-methoxybenzoate?
The InChIKey is VOMBPGNXBQLUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O4/c1-26-15-4-3-13(11-14(15)19)17(25)27-12-16(24)22-7-9-23(10-8-22)18-20-5-2-6-21-18/h2-6,11H,7-10,12H2,1H3.
What are the key properties of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-fluoro-4-methoxybenzoate?
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-fluoro-4-methoxybenzoate has a molecular weight of 374.37 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 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] 3-fluoro-4-methoxybenzoate is sourced from PubChem (CID 8540586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).