5,6-ditert-butyl-3-methyl-2-propylpyrimidin-4-one

C16H28N2O — CID 23552390

IUPAC5,6-ditert-butyl-3-methyl-2-propylpyrimidin-4-one
SMILESCCCc1nc(C(C)(C)C)c(C(C)(C)C)c(=O)n1C
InChIInChI=1S/C16H28N2O/c1-9-10-11-17-13(16(5,6)7)12(15(2,3)4)14(19)18(11)8/h9-10H2,1-8H3
InChIKeyNHXLSBXYXZPIKV-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.33
Rot. Bonds2

About 5,6-ditert-butyl-3-methyl-2-propylpyrimidin-4-one

5,6-ditert-butyl-3-methyl-2-propylpyrimidin-4-one (PubChem CID 23552390) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 5,6-ditert-butyl-3-methyl-2-propylpyrimidin-4-one.

Molecular Properties

Compound Name5,6-ditert-butyl-3-methyl-2-propylpyrimidin-4-one
PubChem CID23552390
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name5,6-ditert-butyl-3-methyl-2-propylpyrimidin-4-one
SMILESCCCc1nc(C(C)(C)C)c(C(C)(C)C)c(=O)n1C
InChIInChI=1S/C16H28N2O/c1-9-10-11-17-13(16(5,6)7)12(15(2,3)4)14(19)18(11)8/h9-10H2,1-8H3
InChIKeyNHXLSBXYXZPIKV-UHFFFAOYSA-N
XLogP3.33
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.33
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-methyl-2-propylpyrimidin-4-one?
The IUPAC name of 5,6-ditert-butyl-3-methyl-2-propylpyrimidin-4-one (CID 23552390) is 5,6-ditert-butyl-3-methyl-2-propylpyrimidin-4-one.
What is the SMILES notation for 5,6-ditert-butyl-3-methyl-2-propylpyrimidin-4-one?
The canonical SMILES for 5,6-ditert-butyl-3-methyl-2-propylpyrimidin-4-one is CCCc1nc(C(C)(C)C)c(C(C)(C)C)c(=O)n1C.
What is the InChIKey of 5,6-ditert-butyl-3-methyl-2-propylpyrimidin-4-one?
The InChIKey is NHXLSBXYXZPIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-9-10-11-17-13(16(5,6)7)12(15(2,3)4)14(19)18(11)8/h9-10H2,1-8H3.
What are the key properties of 5,6-ditert-butyl-3-methyl-2-propylpyrimidin-4-one?
5,6-ditert-butyl-3-methyl-2-propylpyrimidin-4-one has a molecular weight of 264.41 g/mol, XLogP of 3.33, 2 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-methyl-2-propylpyrimidin-4-one is sourced from PubChem (CID 23552390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).