1-(3-pyrimidin-2-yloxyazetidin-1-yl)prop-2-en-1-one

C10H11N3O2 — CID 166410249

IUPAC1-(3-pyrimidin-2-yloxyazetidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC(Oc2ncccn2)C1
InChIInChI=1S/C10H11N3O2/c1-2-9(14)13-6-8(7-13)15-10-11-4-3-5-12-10/h2-5,8H,1,6-7H2
InChIKeyCDZXIOPTHGUKDR-UHFFFAOYSA-N
MW205.22 g/mol
LogP0.25
Rot. Bonds3

About 1-(3-pyrimidin-2-yloxyazetidin-1-yl)prop-2-en-1-one

1-(3-pyrimidin-2-yloxyazetidin-1-yl)prop-2-en-1-one (PubChem CID 166410249) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 1-(3-pyrimidin-2-yloxyazetidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-pyrimidin-2-yloxyazetidin-1-yl)prop-2-en-1-one
PubChem CID166410249
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name1-(3-pyrimidin-2-yloxyazetidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC(Oc2ncccn2)C1
InChIInChI=1S/C10H11N3O2/c1-2-9(14)13-6-8(7-13)15-10-11-4-3-5-12-10/h2-5,8H,1,6-7H2
InChIKeyCDZXIOPTHGUKDR-UHFFFAOYSA-N
XLogP0.25
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-pyrimidin-2-yloxyazetidin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(3-pyrimidin-2-yloxyazetidin-1-yl)prop-2-en-1-one (CID 166410249) is 1-(3-pyrimidin-2-yloxyazetidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-pyrimidin-2-yloxyazetidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3-pyrimidin-2-yloxyazetidin-1-yl)prop-2-en-1-one is C=CC(=O)N1CC(Oc2ncccn2)C1.
What is the InChIKey of 1-(3-pyrimidin-2-yloxyazetidin-1-yl)prop-2-en-1-one?
The InChIKey is CDZXIOPTHGUKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-2-9(14)13-6-8(7-13)15-10-11-4-3-5-12-10/h2-5,8H,1,6-7H2.
What are the key properties of 1-(3-pyrimidin-2-yloxyazetidin-1-yl)prop-2-en-1-one?
1-(3-pyrimidin-2-yloxyazetidin-1-yl)prop-2-en-1-one has a molecular weight of 205.22 g/mol, XLogP of 0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyrimidin-2-yloxyazetidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 166410249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).