ethyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate

C14H22N4O2 — CID 3074861

IUPACethyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
SMILESCCOC(=O)CC(C)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H22N4O2/c1-3-20-13(19)11-12(2)17-7-9-18(10-8-17)14-15-5-4-6-16-14/h4-6,12H,3,7-11H2,1-2H3
InChIKeyBFTZCGRLTNYKMF-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.94
Rot. Bonds5

About ethyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate

ethyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate (PubChem CID 3074861) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is ethyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
PubChem CID3074861
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Nameethyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
SMILESCCOC(=O)CC(C)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H22N4O2/c1-3-20-13(19)11-12(2)17-7-9-18(10-8-17)14-15-5-4-6-16-14/h4-6,12H,3,7-11H2,1-2H3
InChIKeyBFTZCGRLTNYKMF-UHFFFAOYSA-N
XLogP0.94
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate?
The IUPAC name of ethyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate (CID 3074861) is ethyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate.
What is the SMILES notation for ethyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate?
The canonical SMILES for ethyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate is CCOC(=O)CC(C)N1CCN(c2ncccn2)CC1.
What is the InChIKey of ethyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate?
The InChIKey is BFTZCGRLTNYKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-3-20-13(19)11-12(2)17-7-9-18(10-8-17)14-15-5-4-6-16-14/h4-6,12H,3,7-11H2,1-2H3.
What are the key properties of ethyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate?
ethyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate has a molecular weight of 278.36 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate is sourced from PubChem (CID 3074861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).