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

C13H14N4O4 — CID 70845993

IUPAC4-(4-methyl-1,3-dioxetan-2-yl)-2-(3-pyrimidin-2-yloxyazetidin-1-yl)-1,3-oxazole
SMILESCC1OC(c2coc(N3CC(Oc4ncccn4)C3)n2)O1
InChIInChI=1S/C13H14N4O4/c1-8-19-11(20-8)10-7-18-13(16-10)17-5-9(6-17)21-12-14-3-2-4-15-12/h2-4,7-9,11H,5-6H2,1H3
InChIKeyYGXBUJXDIFJBIK-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.12
Rot. Bonds4

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

4-(4-methyl-1,3-dioxetan-2-yl)-2-(3-pyrimidin-2-yloxyazetidin-1-yl)-1,3-oxazole (PubChem CID 70845993) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 4-(4-methyl-1,3-dioxetan-2-yl)-2-(3-pyrimidin-2-yloxyazetidin-1-yl)-1,3-oxazole.

Molecular Properties

Compound Name4-(4-methyl-1,3-dioxetan-2-yl)-2-(3-pyrimidin-2-yloxyazetidin-1-yl)-1,3-oxazole
PubChem CID70845993
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name4-(4-methyl-1,3-dioxetan-2-yl)-2-(3-pyrimidin-2-yloxyazetidin-1-yl)-1,3-oxazole
SMILESCC1OC(c2coc(N3CC(Oc4ncccn4)C3)n2)O1
InChIInChI=1S/C13H14N4O4/c1-8-19-11(20-8)10-7-18-13(16-10)17-5-9(6-17)21-12-14-3-2-4-15-12/h2-4,7-9,11H,5-6H2,1H3
InChIKeyYGXBUJXDIFJBIK-UHFFFAOYSA-N
XLogP1.12
TPSA82.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-4-(4-methyl-1,3-dioxetan-2-yl)-1,3-oxazole
CID 70845997
4-(4-Methyl-1,3-dioxetan-2-yl)-2-pyrimidin-2-yl-1,3-oxazole
CID 68330223
4-(4-Methyl-1,3-dioxetan-2-yl)-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-oxazole
CID 70845819
4-(4-Methyl-1,3-dioxetan-2-yl)-2-[4-(4-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1,3-oxazole
CID 70846200
4-(4-methyl-1,3-dioxetan-2-yl)-2-[(1S,5R)-3-pyrimidin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]-1,3-oxazole
CID 70870017
2-(3-Pyrimidin-2-yloxyazetidin-1-yl)-1,3-oxazole-4-carboxylic acid
CID 70955037
4-(4-methyl-1,3-dioxetan-2-yl)-2-[(3S)-3-pyrimidin-2-yloxypyrrolidin-1-yl]-1,3-oxazole
CID 70956660
Ethyl 2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-oxazole-4-carboxylate
CID 90291473
Ethyl 2-(3-pyrimidin-2-yloxyazetidin-1-yl)-1,3-oxazole-4-carboxylate
CID 90291519
Carbon dioxide;4-ethyl-2-(3-pyrimidin-2-yloxyazetidin-1-yl)-1,3-oxazole
CID 160553205

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,3-dioxetan-2-yl)-2-(3-pyrimidin-2-yloxyazetidin-1-yl)-1,3-oxazole?
The IUPAC name of 4-(4-methyl-1,3-dioxetan-2-yl)-2-(3-pyrimidin-2-yloxyazetidin-1-yl)-1,3-oxazole (CID 70845993) is 4-(4-methyl-1,3-dioxetan-2-yl)-2-(3-pyrimidin-2-yloxyazetidin-1-yl)-1,3-oxazole.
What is the SMILES notation for 4-(4-methyl-1,3-dioxetan-2-yl)-2-(3-pyrimidin-2-yloxyazetidin-1-yl)-1,3-oxazole?
The canonical SMILES for 4-(4-methyl-1,3-dioxetan-2-yl)-2-(3-pyrimidin-2-yloxyazetidin-1-yl)-1,3-oxazole is CC1OC(c2coc(N3CC(Oc4ncccn4)C3)n2)O1.
What is the InChIKey of 4-(4-methyl-1,3-dioxetan-2-yl)-2-(3-pyrimidin-2-yloxyazetidin-1-yl)-1,3-oxazole?
The InChIKey is YGXBUJXDIFJBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-8-19-11(20-8)10-7-18-13(16-10)17-5-9(6-17)21-12-14-3-2-4-15-12/h2-4,7-9,11H,5-6H2,1H3.
What are the key properties of 4-(4-methyl-1,3-dioxetan-2-yl)-2-(3-pyrimidin-2-yloxyazetidin-1-yl)-1,3-oxazole?
4-(4-methyl-1,3-dioxetan-2-yl)-2-(3-pyrimidin-2-yloxyazetidin-1-yl)-1,3-oxazole has a molecular weight of 290.28 g/mol, XLogP of 1.12, 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-(3-pyrimidin-2-yloxyazetidin-1-yl)-1,3-oxazole is sourced from PubChem (CID 70845993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).