5-(1-cyclopropyl-1-methoxyethyl)-3-(4-pyrimidin-2-yloxyphenyl)-1,2,4-oxadiazole

C18H18N4O3 — CID 139004786

IUPAC5-(1-cyclopropyl-1-methoxyethyl)-3-(4-pyrimidin-2-yloxyphenyl)-1,2,4-oxadiazole
SMILESCOC(C)(c1nc(-c2ccc(Oc3ncccn3)cc2)no1)C1CC1
InChIInChI=1S/C18H18N4O3/c1-18(23-2,13-6-7-13)16-21-15(22-25-16)12-4-8-14(9-5-12)24-17-19-10-3-11-20-17/h3-5,8-11,13H,6-7H2,1-2H3
InChIKeyLZHXPVMMQNCYFQ-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.59
Rot. Bonds6

About 5-(1-cyclopropyl-1-methoxyethyl)-3-(4-pyrimidin-2-yloxyphenyl)-1,2,4-oxadiazole

5-(1-cyclopropyl-1-methoxyethyl)-3-(4-pyrimidin-2-yloxyphenyl)-1,2,4-oxadiazole (PubChem CID 139004786) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 5-(1-cyclopropyl-1-methoxyethyl)-3-(4-pyrimidin-2-yloxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-cyclopropyl-1-methoxyethyl)-3-(4-pyrimidin-2-yloxyphenyl)-1,2,4-oxadiazole
PubChem CID139004786
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name5-(1-cyclopropyl-1-methoxyethyl)-3-(4-pyrimidin-2-yloxyphenyl)-1,2,4-oxadiazole
SMILESCOC(C)(c1nc(-c2ccc(Oc3ncccn3)cc2)no1)C1CC1
InChIInChI=1S/C18H18N4O3/c1-18(23-2,13-6-7-13)16-21-15(22-25-16)12-4-8-14(9-5-12)24-17-19-10-3-11-20-17/h3-5,8-11,13H,6-7H2,1-2H3
InChIKeyLZHXPVMMQNCYFQ-UHFFFAOYSA-N
XLogP3.59
TPSA83.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1-cyclopropyl-1-methoxyethyl)-3-(4-pyrimidin-2-yloxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-cyclopropyl-1-methoxyethyl)-3-(4-pyrimidin-2-yloxyphenyl)-1,2,4-oxadiazole (CID 139004786) is 5-(1-cyclopropyl-1-methoxyethyl)-3-(4-pyrimidin-2-yloxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-cyclopropyl-1-methoxyethyl)-3-(4-pyrimidin-2-yloxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-cyclopropyl-1-methoxyethyl)-3-(4-pyrimidin-2-yloxyphenyl)-1,2,4-oxadiazole is COC(C)(c1nc(-c2ccc(Oc3ncccn3)cc2)no1)C1CC1.
What is the InChIKey of 5-(1-cyclopropyl-1-methoxyethyl)-3-(4-pyrimidin-2-yloxyphenyl)-1,2,4-oxadiazole?
The InChIKey is LZHXPVMMQNCYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-18(23-2,13-6-7-13)16-21-15(22-25-16)12-4-8-14(9-5-12)24-17-19-10-3-11-20-17/h3-5,8-11,13H,6-7H2,1-2H3.
What are the key properties of 5-(1-cyclopropyl-1-methoxyethyl)-3-(4-pyrimidin-2-yloxyphenyl)-1,2,4-oxadiazole?
5-(1-cyclopropyl-1-methoxyethyl)-3-(4-pyrimidin-2-yloxyphenyl)-1,2,4-oxadiazole has a molecular weight of 338.37 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyclopropyl-1-methoxyethyl)-3-(4-pyrimidin-2-yloxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 139004786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).