4-(4-methyl-1,3-dioxetan-2-yl)-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-oxazole

C15H18N4O4 — CID 70845819

IUPAC4-(4-methyl-1,3-dioxetan-2-yl)-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-oxazole
SMILESCC1OC(c2coc(N3CCC(Oc4ncccn4)CC3)n2)O1
InChIInChI=1S/C15H18N4O4/c1-10-21-13(22-10)12-9-20-15(18-12)19-7-3-11(4-8-19)23-14-16-5-2-6-17-14/h2,5-6,9-11,13H,3-4,7-8H2,1H3
InChIKeyPETUKTWPXSLOOZ-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.90
Rot. Bonds4

About 4-(4-methyl-1,3-dioxetan-2-yl)-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-oxazole

4-(4-methyl-1,3-dioxetan-2-yl)-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-oxazole (PubChem CID 70845819) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-(4-methyl-1,3-dioxetan-2-yl)-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-oxazole.

Molecular Properties

Compound Name4-(4-methyl-1,3-dioxetan-2-yl)-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-oxazole
PubChem CID70845819
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name4-(4-methyl-1,3-dioxetan-2-yl)-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-oxazole
SMILESCC1OC(c2coc(N3CCC(Oc4ncccn4)CC3)n2)O1
InChIInChI=1S/C15H18N4O4/c1-10-21-13(22-10)12-9-20-15(18-12)19-7-3-11(4-8-19)23-14-16-5-2-6-17-14/h2,5-6,9-11,13H,3-4,7-8H2,1H3
InChIKeyPETUKTWPXSLOOZ-UHFFFAOYSA-N
XLogP1.90
TPSA82.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,3-dioxetan-2-yl)-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-oxazole?
The IUPAC name of 4-(4-methyl-1,3-dioxetan-2-yl)-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-oxazole (CID 70845819) is 4-(4-methyl-1,3-dioxetan-2-yl)-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-oxazole.
What is the SMILES notation for 4-(4-methyl-1,3-dioxetan-2-yl)-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-oxazole?
The canonical SMILES for 4-(4-methyl-1,3-dioxetan-2-yl)-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-oxazole is CC1OC(c2coc(N3CCC(Oc4ncccn4)CC3)n2)O1.
What is the InChIKey of 4-(4-methyl-1,3-dioxetan-2-yl)-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-oxazole?
The InChIKey is PETUKTWPXSLOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-10-21-13(22-10)12-9-20-15(18-12)19-7-3-11(4-8-19)23-14-16-5-2-6-17-14/h2,5-6,9-11,13H,3-4,7-8H2,1H3.
What are the key properties of 4-(4-methyl-1,3-dioxetan-2-yl)-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-oxazole?
4-(4-methyl-1,3-dioxetan-2-yl)-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-oxazole has a molecular weight of 318.33 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,3-dioxetan-2-yl)-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-oxazole is sourced from PubChem (CID 70845819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).