2-(5-tert-butyl-4,6-dimethylpyrimidin-2-yl)oxyacetaldehyde

C12H18N2O2 — CID 89068649

IUPAC2-(5-tert-butyl-4,6-dimethylpyrimidin-2-yl)oxyacetaldehyde
SMILESCc1nc(OCC=O)nc(C)c1C(C)(C)C
InChIInChI=1S/C12H18N2O2/c1-8-10(12(3,4)5)9(2)14-11(13-8)16-7-6-15/h6H,7H2,1-5H3
InChIKeyATVOLDLBCYZVCU-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.97
Rot. Bonds3

About 2-(5-tert-butyl-4,6-dimethylpyrimidin-2-yl)oxyacetaldehyde

2-(5-tert-butyl-4,6-dimethylpyrimidin-2-yl)oxyacetaldehyde (PubChem CID 89068649) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-(5-tert-butyl-4,6-dimethylpyrimidin-2-yl)oxyacetaldehyde.

Molecular Properties

Compound Name2-(5-tert-butyl-4,6-dimethylpyrimidin-2-yl)oxyacetaldehyde
PubChem CID89068649
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-(5-tert-butyl-4,6-dimethylpyrimidin-2-yl)oxyacetaldehyde
SMILESCc1nc(OCC=O)nc(C)c1C(C)(C)C
InChIInChI=1S/C12H18N2O2/c1-8-10(12(3,4)5)9(2)14-11(13-8)16-7-6-15/h6H,7H2,1-5H3
InChIKeyATVOLDLBCYZVCU-UHFFFAOYSA-N
XLogP1.97
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-4,6-dimethylpyrimidin-2-yl)oxyacetaldehyde?
The IUPAC name of 2-(5-tert-butyl-4,6-dimethylpyrimidin-2-yl)oxyacetaldehyde (CID 89068649) is 2-(5-tert-butyl-4,6-dimethylpyrimidin-2-yl)oxyacetaldehyde.
What is the SMILES notation for 2-(5-tert-butyl-4,6-dimethylpyrimidin-2-yl)oxyacetaldehyde?
The canonical SMILES for 2-(5-tert-butyl-4,6-dimethylpyrimidin-2-yl)oxyacetaldehyde is Cc1nc(OCC=O)nc(C)c1C(C)(C)C.
What is the InChIKey of 2-(5-tert-butyl-4,6-dimethylpyrimidin-2-yl)oxyacetaldehyde?
The InChIKey is ATVOLDLBCYZVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-8-10(12(3,4)5)9(2)14-11(13-8)16-7-6-15/h6H,7H2,1-5H3.
What are the key properties of 2-(5-tert-butyl-4,6-dimethylpyrimidin-2-yl)oxyacetaldehyde?
2-(5-tert-butyl-4,6-dimethylpyrimidin-2-yl)oxyacetaldehyde has a molecular weight of 222.29 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-4,6-dimethylpyrimidin-2-yl)oxyacetaldehyde is sourced from PubChem (CID 89068649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).