5-tert-butyl-3-methylpyrimidin-4-one

C9H14N2O — CID 59598416

IUPAC5-tert-butyl-3-methylpyrimidin-4-one
SMILESCn1cncc(C(C)(C)C)c1=O
InChIInChI=1S/C9H14N2O/c1-9(2,3)7-5-10-6-11(4)8(7)12/h5-6H,1-4H3
InChIKeyOREPUMBGOFMVGQ-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.08
Rot. Bonds

About 5-tert-butyl-3-methylpyrimidin-4-one

5-tert-butyl-3-methylpyrimidin-4-one (PubChem CID 59598416) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 5-tert-butyl-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-tert-butyl-3-methylpyrimidin-4-one
PubChem CID59598416
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name5-tert-butyl-3-methylpyrimidin-4-one
SMILESCn1cncc(C(C)(C)C)c1=O
InChIInChI=1S/C9H14N2O/c1-9(2,3)7-5-10-6-11(4)8(7)12/h5-6H,1-4H3
InChIKeyOREPUMBGOFMVGQ-UHFFFAOYSA-N
XLogP1.08
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-methylpyrimidin-4-one?
The IUPAC name of 5-tert-butyl-3-methylpyrimidin-4-one (CID 59598416) is 5-tert-butyl-3-methylpyrimidin-4-one.
What is the SMILES notation for 5-tert-butyl-3-methylpyrimidin-4-one?
The canonical SMILES for 5-tert-butyl-3-methylpyrimidin-4-one is Cn1cncc(C(C)(C)C)c1=O.
What is the InChIKey of 5-tert-butyl-3-methylpyrimidin-4-one?
The InChIKey is OREPUMBGOFMVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-9(2,3)7-5-10-6-11(4)8(7)12/h5-6H,1-4H3.
What are the key properties of 5-tert-butyl-3-methylpyrimidin-4-one?
5-tert-butyl-3-methylpyrimidin-4-one has a molecular weight of 166.22 g/mol, XLogP of 1.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-methylpyrimidin-4-one is sourced from PubChem (CID 59598416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).