ethyl 1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate

C14H16N4O3 — CID 115529500

IUPACethyl 1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(-c3ccnc(C)n3)no2)CCC1
InChIInChI=1S/C14H16N4O3/c1-3-20-13(19)14(6-4-7-14)12-17-11(18-21-12)10-5-8-15-9(2)16-10/h5,8H,3-4,6-7H2,1-2H3
InChIKeyZMVRCAOGUOTQEQ-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.82
Rot. Bonds4

About ethyl 1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate

ethyl 1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate (PubChem CID 115529500) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is ethyl 1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate
PubChem CID115529500
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Nameethyl 1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(-c3ccnc(C)n3)no2)CCC1
InChIInChI=1S/C14H16N4O3/c1-3-20-13(19)14(6-4-7-14)12-17-11(18-21-12)10-5-8-15-9(2)16-10/h5,8H,3-4,6-7H2,1-2H3
InChIKeyZMVRCAOGUOTQEQ-UHFFFAOYSA-N
XLogP1.82
TPSA91.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylate
CID 79480611
ethyl 1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79472477
ethyl 1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate
CID 79472487
ethyl 1-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)cyclobutane-1-carboxylate
CID 116808530
3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]piperidin-3-ol
CID 106950381
5-(3-ethylpyrrolidin-3-yl)-3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazole
CID 115529186
ethyl 1-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)cyclobutane-1-carboxylate
CID 79480407
ethyl 1-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate
CID 79617110
ethyl 1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 82789213
ethyl 1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate
CID 79953262
ethyl 1-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 116704720
ethyl 1-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79472575

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate (CID 115529500) is ethyl 1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate is CCOC(=O)C1(c2nc(-c3ccnc(C)n3)no2)CCC1.
What is the InChIKey of ethyl 1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate?
The InChIKey is ZMVRCAOGUOTQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-3-20-13(19)14(6-4-7-14)12-17-11(18-21-12)10-5-8-15-9(2)16-10/h5,8H,3-4,6-7H2,1-2H3.
What are the key properties of ethyl 1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate?
ethyl 1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate has a molecular weight of 288.31 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate is sourced from PubChem (CID 115529500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).