4-butan-2-yl-2-(pyridin-2-ylmethyl)-4,5-dihydro-1,3-oxazole

C13H18N2O — CID 170920598

IUPAC4-butan-2-yl-2-(pyridin-2-ylmethyl)-4,5-dihydro-1,3-oxazole
SMILESCCC(C)C1COC(Cc2ccccn2)=N1
InChIInChI=1S/C13H18N2O/c1-3-10(2)12-9-16-13(15-12)8-11-6-4-5-7-14-11/h4-7,10,12H,3,8-9H2,1-2H3
InChIKeySSGXWMWXIBVHCC-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.47
Rot. Bonds4

About 4-butan-2-yl-2-(pyridin-2-ylmethyl)-4,5-dihydro-1,3-oxazole

4-butan-2-yl-2-(pyridin-2-ylmethyl)-4,5-dihydro-1,3-oxazole (PubChem CID 170920598) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-butan-2-yl-2-(pyridin-2-ylmethyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-butan-2-yl-2-(pyridin-2-ylmethyl)-4,5-dihydro-1,3-oxazole
PubChem CID170920598
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-butan-2-yl-2-(pyridin-2-ylmethyl)-4,5-dihydro-1,3-oxazole
SMILESCCC(C)C1COC(Cc2ccccn2)=N1
InChIInChI=1S/C13H18N2O/c1-3-10(2)12-9-16-13(15-12)8-11-6-4-5-7-14-11/h4-7,10,12H,3,8-9H2,1-2H3
InChIKeySSGXWMWXIBVHCC-UHFFFAOYSA-N
XLogP2.47
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-butan-2-yl-2-(pyridin-2-ylmethyl)-4,5-dihydro-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-2-(pyridin-2-ylmethyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-butan-2-yl-2-(pyridin-2-ylmethyl)-4,5-dihydro-1,3-oxazole (CID 170920598) is 4-butan-2-yl-2-(pyridin-2-ylmethyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-butan-2-yl-2-(pyridin-2-ylmethyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-butan-2-yl-2-(pyridin-2-ylmethyl)-4,5-dihydro-1,3-oxazole is CCC(C)C1COC(Cc2ccccn2)=N1.
What is the InChIKey of 4-butan-2-yl-2-(pyridin-2-ylmethyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is SSGXWMWXIBVHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-3-10(2)12-9-16-13(15-12)8-11-6-4-5-7-14-11/h4-7,10,12H,3,8-9H2,1-2H3.
What are the key properties of 4-butan-2-yl-2-(pyridin-2-ylmethyl)-4,5-dihydro-1,3-oxazole?
4-butan-2-yl-2-(pyridin-2-ylmethyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 218.30 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2-(pyridin-2-ylmethyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 170920598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).