ethyl 4-[3-(2-methoxypyrimidin-5-yl)oxetan-3-yl]butanoate

C14H20N2O4 — CID 138978630

IUPACethyl 4-[3-(2-methoxypyrimidin-5-yl)oxetan-3-yl]butanoate
SMILESCCOC(=O)CCCC1(c2cnc(OC)nc2)COC1
InChIInChI=1S/C14H20N2O4/c1-3-20-12(17)5-4-6-14(9-19-10-14)11-7-15-13(18-2)16-8-11/h7-8H,3-6,9-10H2,1-2H3
InChIKeyZOXQXKOMTKGOAQ-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.49
Rot. Bonds7

About ethyl 4-[3-(2-methoxypyrimidin-5-yl)oxetan-3-yl]butanoate

ethyl 4-[3-(2-methoxypyrimidin-5-yl)oxetan-3-yl]butanoate (PubChem CID 138978630) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is ethyl 4-[3-(2-methoxypyrimidin-5-yl)oxetan-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-(2-methoxypyrimidin-5-yl)oxetan-3-yl]butanoate
PubChem CID138978630
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Nameethyl 4-[3-(2-methoxypyrimidin-5-yl)oxetan-3-yl]butanoate
SMILESCCOC(=O)CCCC1(c2cnc(OC)nc2)COC1
InChIInChI=1S/C14H20N2O4/c1-3-20-12(17)5-4-6-14(9-19-10-14)11-7-15-13(18-2)16-8-11/h7-8H,3-6,9-10H2,1-2H3
InChIKeyZOXQXKOMTKGOAQ-UHFFFAOYSA-N
XLogP1.49
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-methoxypyrimidin-5-yl)oxetan-3-yl]butanoate?
The IUPAC name of ethyl 4-[3-(2-methoxypyrimidin-5-yl)oxetan-3-yl]butanoate (CID 138978630) is ethyl 4-[3-(2-methoxypyrimidin-5-yl)oxetan-3-yl]butanoate.
What is the SMILES notation for ethyl 4-[3-(2-methoxypyrimidin-5-yl)oxetan-3-yl]butanoate?
The canonical SMILES for ethyl 4-[3-(2-methoxypyrimidin-5-yl)oxetan-3-yl]butanoate is CCOC(=O)CCCC1(c2cnc(OC)nc2)COC1.
What is the InChIKey of ethyl 4-[3-(2-methoxypyrimidin-5-yl)oxetan-3-yl]butanoate?
The InChIKey is ZOXQXKOMTKGOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-3-20-12(17)5-4-6-14(9-19-10-14)11-7-15-13(18-2)16-8-11/h7-8H,3-6,9-10H2,1-2H3.
What are the key properties of ethyl 4-[3-(2-methoxypyrimidin-5-yl)oxetan-3-yl]butanoate?
ethyl 4-[3-(2-methoxypyrimidin-5-yl)oxetan-3-yl]butanoate has a molecular weight of 280.32 g/mol, XLogP of 1.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-methoxypyrimidin-5-yl)oxetan-3-yl]butanoate is sourced from PubChem (CID 138978630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).