4-methylidene-1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptan-2-one

C11H11N3O2 — CID 170373246

IUPAC4-methylidene-1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptan-2-one
SMILESC=C1NC(=O)C2(n3cnccc3=O)CC1C2
InChIInChI=1S/C11H11N3O2/c1-7-8-4-11(5-8,10(16)13-7)14-6-12-3-2-9(14)15/h2-3,6,8H,1,4-5H2,(H,13,16)
InChIKeyKAGLVGXJWLLLAU-UHFFFAOYSA-N
MW217.23 g/mol
LogP-0.01
Rot. Bonds1

About 4-methylidene-1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptan-2-one

4-methylidene-1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptan-2-one (PubChem CID 170373246) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 4-methylidene-1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name4-methylidene-1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptan-2-one
PubChem CID170373246
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name4-methylidene-1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptan-2-one
SMILESC=C1NC(=O)C2(n3cnccc3=O)CC1C2
InChIInChI=1S/C11H11N3O2/c1-7-8-4-11(5-8,10(16)13-7)14-6-12-3-2-9(14)15/h2-3,6,8H,1,4-5H2,(H,13,16)
InChIKeyKAGLVGXJWLLLAU-UHFFFAOYSA-N
XLogP-0.01
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylidene-1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptan-2-one?
The IUPAC name of 4-methylidene-1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptan-2-one (CID 170373246) is 4-methylidene-1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for 4-methylidene-1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptan-2-one?
The canonical SMILES for 4-methylidene-1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptan-2-one is C=C1NC(=O)C2(n3cnccc3=O)CC1C2.
What is the InChIKey of 4-methylidene-1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptan-2-one?
The InChIKey is KAGLVGXJWLLLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-7-8-4-11(5-8,10(16)13-7)14-6-12-3-2-9(14)15/h2-3,6,8H,1,4-5H2,(H,13,16).
What are the key properties of 4-methylidene-1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptan-2-one?
4-methylidene-1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptan-2-one has a molecular weight of 217.23 g/mol, XLogP of -0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-1-(6-oxopyrimidin-1-yl)-3-azabicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 170373246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).