3,5-ditert-butylpyrimidin-4-one

C12H20N2O — CID 59066333

IUPAC3,5-ditert-butylpyrimidin-4-one
SMILESCC(C)(C)c1cncn(C(C)(C)C)c1=O
InChIInChI=1S/C12H20N2O/c1-11(2,3)9-7-13-8-14(10(9)15)12(4,5)6/h7-8H,1-6H3
InChIKeyPFIXRCOHFQMYGE-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.30
Rot. Bonds

About 3,5-ditert-butylpyrimidin-4-one

3,5-ditert-butylpyrimidin-4-one (PubChem CID 59066333) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 3,5-ditert-butylpyrimidin-4-one.

Molecular Properties

Compound Name3,5-ditert-butylpyrimidin-4-one
PubChem CID59066333
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name3,5-ditert-butylpyrimidin-4-one
SMILESCC(C)(C)c1cncn(C(C)(C)C)c1=O
InChIInChI=1S/C12H20N2O/c1-11(2,3)9-7-13-8-14(10(9)15)12(4,5)6/h7-8H,1-6H3
InChIKeyPFIXRCOHFQMYGE-UHFFFAOYSA-N
XLogP2.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-Di(propan-2-yl)pyrimidin-4-one
CID 20641831
3-Butyl-5,6-ditert-butylpyrimidin-4-one
CID 20872096
5,6-Ditert-butyl-3-propylpyrimidin-4-one
CID 23552405
2,5-Ditert-butyl-3-methylpyrimidin-4-one
CID 59218365
5-Tert-butyl-3-methylpyrimidin-4-one
CID 59598416
3,5,6-Tritert-butylpyrimidin-4-one
CID 59864260
5,6-Ditert-butyl-3-propan-2-ylpyrimidin-4-one
CID 71045958
3,5-Ditert-butyl-6-propan-2-ylpyrimidin-4-one
CID 71045975
3-Ethyl-5-propan-2-ylpyrimidin-4-one
CID 89409698
5-Ethyl-3-propan-2-ylpyrimidin-4-one
CID 89749441
3,5-Diethylpyrimidin-4-one
CID 89749476
3-(2,4-Dimethylpentan-2-yl)-5-propan-2-ylpyrimidin-4-one
CID 90761642

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butylpyrimidin-4-one?
The IUPAC name of 3,5-ditert-butylpyrimidin-4-one (CID 59066333) is 3,5-ditert-butylpyrimidin-4-one.
What is the SMILES notation for 3,5-ditert-butylpyrimidin-4-one?
The canonical SMILES for 3,5-ditert-butylpyrimidin-4-one is CC(C)(C)c1cncn(C(C)(C)C)c1=O.
What is the InChIKey of 3,5-ditert-butylpyrimidin-4-one?
The InChIKey is PFIXRCOHFQMYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-11(2,3)9-7-13-8-14(10(9)15)12(4,5)6/h7-8H,1-6H3.
What are the key properties of 3,5-ditert-butylpyrimidin-4-one?
3,5-ditert-butylpyrimidin-4-one has a molecular weight of 208.30 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butylpyrimidin-4-one is sourced from PubChem (CID 59066333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).