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

C13H22N2O — CID 135765432

IUPAC4,5-ditert-butyl-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(C(C)(C)C)c(C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C13H22N2O/c1-8-14-10(13(5,6)7)9(11(16)15-8)12(2,3)4/h1-7H3,(H,14,15,16)
InChIKeyOVRMTTQXPCSAPJ-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.67
Rot. Bonds

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

4,5-ditert-butyl-2-methyl-1H-pyrimidin-6-one (PubChem CID 135765432) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 4,5-ditert-butyl-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4,5-ditert-butyl-2-methyl-1H-pyrimidin-6-one
PubChem CID135765432
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name4,5-ditert-butyl-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(C(C)(C)C)c(C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C13H22N2O/c1-8-14-10(13(5,6)7)9(11(16)15-8)12(2,3)4/h1-7H3,(H,14,15,16)
InChIKeyOVRMTTQXPCSAPJ-UHFFFAOYSA-N
XLogP2.67
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4,5-ditert-butyl-2-methyl-1H-pyrimidin-6-one (CID 135765432) is 4,5-ditert-butyl-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4,5-ditert-butyl-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4,5-ditert-butyl-2-methyl-1H-pyrimidin-6-one is Cc1nc(C(C)(C)C)c(C(C)(C)C)c(=O)[nH]1.
What is the InChIKey of 4,5-ditert-butyl-2-methyl-1H-pyrimidin-6-one?
The InChIKey is OVRMTTQXPCSAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-8-14-10(13(5,6)7)9(11(16)15-8)12(2,3)4/h1-7H3,(H,14,15,16).
What are the key properties of 4,5-ditert-butyl-2-methyl-1H-pyrimidin-6-one?
4,5-ditert-butyl-2-methyl-1H-pyrimidin-6-one has a molecular weight of 222.33 g/mol, XLogP of 2.67, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135765432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).