4-tert-butyl-1-propan-2-ylpyrimidin-2-one

C11H18N2O — CID 59709221

IUPAC4-tert-butyl-1-propan-2-ylpyrimidin-2-one
SMILESCC(C)n1ccc(C(C)(C)C)nc1=O
InChIInChI=1S/C11H18N2O/c1-8(2)13-7-6-9(11(3,4)5)12-10(13)14/h6-8H,1-5H3
InChIKeyXUGBZZAAVCZLHU-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.12
Rot. Bonds1

About 4-tert-butyl-1-propan-2-ylpyrimidin-2-one

4-tert-butyl-1-propan-2-ylpyrimidin-2-one (PubChem CID 59709221) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 4-tert-butyl-1-propan-2-ylpyrimidin-2-one.

Molecular Properties

Compound Name4-tert-butyl-1-propan-2-ylpyrimidin-2-one
PubChem CID59709221
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name4-tert-butyl-1-propan-2-ylpyrimidin-2-one
SMILESCC(C)n1ccc(C(C)(C)C)nc1=O
InChIInChI=1S/C11H18N2O/c1-8(2)13-7-6-9(11(3,4)5)12-10(13)14/h6-8H,1-5H3
InChIKeyXUGBZZAAVCZLHU-UHFFFAOYSA-N
XLogP2.12
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-propan-2-ylpyrimidin-2-one?
The IUPAC name of 4-tert-butyl-1-propan-2-ylpyrimidin-2-one (CID 59709221) is 4-tert-butyl-1-propan-2-ylpyrimidin-2-one.
What is the SMILES notation for 4-tert-butyl-1-propan-2-ylpyrimidin-2-one?
The canonical SMILES for 4-tert-butyl-1-propan-2-ylpyrimidin-2-one is CC(C)n1ccc(C(C)(C)C)nc1=O.
What is the InChIKey of 4-tert-butyl-1-propan-2-ylpyrimidin-2-one?
The InChIKey is XUGBZZAAVCZLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-8(2)13-7-6-9(11(3,4)5)12-10(13)14/h6-8H,1-5H3.
What are the key properties of 4-tert-butyl-1-propan-2-ylpyrimidin-2-one?
4-tert-butyl-1-propan-2-ylpyrimidin-2-one has a molecular weight of 194.28 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-propan-2-ylpyrimidin-2-one is sourced from PubChem (CID 59709221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).