2,5-ditert-butyl-4-hydroxy-1H-pyrimidin-6-one

C12H20N2O2 — CID 14642730

IUPAC2,5-ditert-butyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(O)c(C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C12H20N2O2/c1-11(2,3)7-8(15)13-10(12(4,5)6)14-9(7)16/h1-6H3,(H2,13,14,15,16)
InChIKeyCGVNRAMMYYOIGO-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.07
Rot. Bonds

About 2,5-ditert-butyl-4-hydroxy-1H-pyrimidin-6-one

2,5-ditert-butyl-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 14642730) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2,5-ditert-butyl-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,5-ditert-butyl-4-hydroxy-1H-pyrimidin-6-one
PubChem CID14642730
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2,5-ditert-butyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(O)c(C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C12H20N2O2/c1-11(2,3)7-8(15)13-10(12(4,5)6)14-9(7)16/h1-6H3,(H2,13,14,15,16)
InChIKeyCGVNRAMMYYOIGO-UHFFFAOYSA-N
XLogP2.07
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2,5-ditert-butyl-4-hydroxy-1H-pyrimidin-6-one (CID 14642730) is 2,5-ditert-butyl-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2,5-ditert-butyl-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2,5-ditert-butyl-4-hydroxy-1H-pyrimidin-6-one is CC(C)(C)c1nc(O)c(C(C)(C)C)c(=O)[nH]1.
What is the InChIKey of 2,5-ditert-butyl-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is CGVNRAMMYYOIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-11(2,3)7-8(15)13-10(12(4,5)6)14-9(7)16/h1-6H3,(H2,13,14,15,16).
What are the key properties of 2,5-ditert-butyl-4-hydroxy-1H-pyrimidin-6-one?
2,5-ditert-butyl-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 224.30 g/mol, XLogP of 2.07, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 14642730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).