ethyl 4-[6-(4-fluorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]piperazine-1-carboxylate

C22H22FN5O2 — CID 4098517

IUPACethyl 4-[6-(4-fluorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(-c3ccc(F)cc3)nc(-c3ccccn3)n2)CC1
InChIInChI=1S/C22H22FN5O2/c1-2-30-22(29)28-13-11-27(12-14-28)20-15-19(16-6-8-17(23)9-7-16)25-21(26-20)18-5-3-4-10-24-18/h3-10,15H,2,11-14H2,1H3
InChIKeyIHVJSWRRRLQVNY-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.62
Rot. Bonds4

About ethyl 4-[6-(4-fluorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[6-(4-fluorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 4098517) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is ethyl 4-[6-(4-fluorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(4-fluorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID4098517
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Nameethyl 4-[6-(4-fluorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(-c3ccc(F)cc3)nc(-c3ccccn3)n2)CC1
InChIInChI=1S/C22H22FN5O2/c1-2-30-22(29)28-13-11-27(12-14-28)20-15-19(16-6-8-17(23)9-7-16)25-21(26-20)18-5-3-4-10-24-18/h3-10,15H,2,11-14H2,1H3
InChIKeyIHVJSWRRRLQVNY-UHFFFAOYSA-N
XLogP3.62
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(4-fluorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(4-fluorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]piperazine-1-carboxylate (CID 4098517) is ethyl 4-[6-(4-fluorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(4-fluorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(4-fluorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(-c3ccc(F)cc3)nc(-c3ccccn3)n2)CC1.
What is the InChIKey of ethyl 4-[6-(4-fluorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is IHVJSWRRRLQVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-2-30-22(29)28-13-11-27(12-14-28)20-15-19(16-6-8-17(23)9-7-16)25-21(26-20)18-5-3-4-10-24-18/h3-10,15H,2,11-14H2,1H3.
What are the key properties of ethyl 4-[6-(4-fluorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[6-(4-fluorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(4-fluorophenyl)-2-pyridin-2-ylpyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 4098517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).