5,6-ditert-butyl-3-propan-2-ylpyrimidin-4-one

C15H26N2O — CID 71045958

IUPAC5,6-ditert-butyl-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1cnc(C(C)(C)C)c(C(C)(C)C)c1=O
InChIInChI=1S/C15H26N2O/c1-10(2)17-9-16-12(15(6,7)8)11(13(17)18)14(3,4)5/h9-10H,1-8H3
InChIKeyMSEZOKYRRICUHP-UHFFFAOYSA-N
MW250.39 g/mol
LogP3.42
Rot. Bonds1

About 5,6-ditert-butyl-3-propan-2-ylpyrimidin-4-one

5,6-ditert-butyl-3-propan-2-ylpyrimidin-4-one (PubChem CID 71045958) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is 5,6-ditert-butyl-3-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name5,6-ditert-butyl-3-propan-2-ylpyrimidin-4-one
PubChem CID71045958
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name5,6-ditert-butyl-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1cnc(C(C)(C)C)c(C(C)(C)C)c1=O
InChIInChI=1S/C15H26N2O/c1-10(2)17-9-16-12(15(6,7)8)11(13(17)18)14(3,4)5/h9-10H,1-8H3
InChIKeyMSEZOKYRRICUHP-UHFFFAOYSA-N
XLogP3.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-3-propan-2-ylpyrimidin-4-one?
The IUPAC name of 5,6-ditert-butyl-3-propan-2-ylpyrimidin-4-one (CID 71045958) is 5,6-ditert-butyl-3-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 5,6-ditert-butyl-3-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 5,6-ditert-butyl-3-propan-2-ylpyrimidin-4-one is CC(C)n1cnc(C(C)(C)C)c(C(C)(C)C)c1=O.
What is the InChIKey of 5,6-ditert-butyl-3-propan-2-ylpyrimidin-4-one?
The InChIKey is MSEZOKYRRICUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O/c1-10(2)17-9-16-12(15(6,7)8)11(13(17)18)14(3,4)5/h9-10H,1-8H3.
What are the key properties of 5,6-ditert-butyl-3-propan-2-ylpyrimidin-4-one?
5,6-ditert-butyl-3-propan-2-ylpyrimidin-4-one has a molecular weight of 250.39 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-3-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 71045958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).