4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one

C13H22N2O2 — CID 136955140

IUPAC4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one
SMILESCCOC(C)(C)c1nc(C(C)(C)C)cc(=O)[nH]1
InChIInChI=1S/C13H22N2O2/c1-7-17-13(5,6)11-14-9(12(2,3)4)8-10(16)15-11/h8H,7H2,1-6H3,(H,14,15,16)
InChIKeyKRLFQOHHYWVICC-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.34
Rot. Bonds3

About 4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one

4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one (PubChem CID 136955140) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one
PubChem CID136955140
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one
SMILESCCOC(C)(C)c1nc(C(C)(C)C)cc(=O)[nH]1
InChIInChI=1S/C13H22N2O2/c1-7-17-13(5,6)11-14-9(12(2,3)4)8-10(16)15-11/h8H,7H2,1-6H3,(H,14,15,16)
InChIKeyKRLFQOHHYWVICC-UHFFFAOYSA-N
XLogP2.34
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one (CID 136955140) is 4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one is CCOC(C)(C)c1nc(C(C)(C)C)cc(=O)[nH]1.
What is the InChIKey of 4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one?
The InChIKey is KRLFQOHHYWVICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-7-17-13(5,6)11-14-9(12(2,3)4)8-10(16)15-11/h8H,7H2,1-6H3,(H,14,15,16).
What are the key properties of 4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one?
4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one has a molecular weight of 238.33 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136955140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).