ethyl 4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanoate

C14H21FN4O2 — CID 15729889

IUPACethyl 4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C14H21FN4O2/c1-2-21-13(20)4-3-5-18-6-8-19(9-7-18)14-16-10-12(15)11-17-14/h10-11H,2-9H2,1H3
InChIKeyDHUXAZFKQXEXCU-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.08
Rot. Bonds6

About ethyl 4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanoate

ethyl 4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanoate (PubChem CID 15729889) has the molecular formula C14H21FN4O2 and a molecular weight of 296.35 g/mol. Its IUPAC name is ethyl 4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanoate
PubChem CID15729889
Molecular FormulaC14H21FN4O2
Molecular Weight296.35 g/mol
Exact Mass296.16
IUPAC Nameethyl 4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C14H21FN4O2/c1-2-21-13(20)4-3-5-18-6-8-19(9-7-18)14-16-10-12(15)11-17-14/h10-11H,2-9H2,1H3
InChIKeyDHUXAZFKQXEXCU-UHFFFAOYSA-N
XLogP1.08
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanoate?
The IUPAC name of ethyl 4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanoate (CID 15729889) is ethyl 4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanoate is CCOC(=O)CCCN1CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of ethyl 4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanoate?
The InChIKey is DHUXAZFKQXEXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O2/c1-2-21-13(20)4-3-5-18-6-8-19(9-7-18)14-16-10-12(15)11-17-14/h10-11H,2-9H2,1H3.
What are the key properties of ethyl 4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanoate?
ethyl 4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanoate has a molecular weight of 296.35 g/mol, XLogP of 1.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butanoate is sourced from PubChem (CID 15729889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).