5,6-ditert-butyl-2-methyl-2,3-dihydro-1H-pyrimidin-4-one

C13H24N2O — CID 23592100

IUPAC5,6-ditert-butyl-2-methyl-2,3-dihydro-1H-pyrimidin-4-one
SMILESCC1NC(=O)C(C(C)(C)C)=C(C(C)(C)C)N1
InChIInChI=1S/C13H24N2O/c1-8-14-10(13(5,6)7)9(11(16)15-8)12(2,3)4/h8,14H,1-7H3,(H,15,16)
InChIKeyRZZAGXBJHGMZRZ-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.40
Rot. Bonds

About 5,6-ditert-butyl-2-methyl-2,3-dihydro-1H-pyrimidin-4-one

5,6-ditert-butyl-2-methyl-2,3-dihydro-1H-pyrimidin-4-one (PubChem CID 23592100) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 5,6-ditert-butyl-2-methyl-2,3-dihydro-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5,6-ditert-butyl-2-methyl-2,3-dihydro-1H-pyrimidin-4-one
PubChem CID23592100
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name5,6-ditert-butyl-2-methyl-2,3-dihydro-1H-pyrimidin-4-one
SMILESCC1NC(=O)C(C(C)(C)C)=C(C(C)(C)C)N1
InChIInChI=1S/C13H24N2O/c1-8-14-10(13(5,6)7)9(11(16)15-8)12(2,3)4/h8,14H,1-7H3,(H,15,16)
InChIKeyRZZAGXBJHGMZRZ-UHFFFAOYSA-N
XLogP2.40
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-2-methyl-2,3-dihydro-1H-pyrimidin-4-one?
The IUPAC name of 5,6-ditert-butyl-2-methyl-2,3-dihydro-1H-pyrimidin-4-one (CID 23592100) is 5,6-ditert-butyl-2-methyl-2,3-dihydro-1H-pyrimidin-4-one.
What is the SMILES notation for 5,6-ditert-butyl-2-methyl-2,3-dihydro-1H-pyrimidin-4-one?
The canonical SMILES for 5,6-ditert-butyl-2-methyl-2,3-dihydro-1H-pyrimidin-4-one is CC1NC(=O)C(C(C)(C)C)=C(C(C)(C)C)N1.
What is the InChIKey of 5,6-ditert-butyl-2-methyl-2,3-dihydro-1H-pyrimidin-4-one?
The InChIKey is RZZAGXBJHGMZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-8-14-10(13(5,6)7)9(11(16)15-8)12(2,3)4/h8,14H,1-7H3,(H,15,16).
What are the key properties of 5,6-ditert-butyl-2-methyl-2,3-dihydro-1H-pyrimidin-4-one?
5,6-ditert-butyl-2-methyl-2,3-dihydro-1H-pyrimidin-4-one has a molecular weight of 224.35 g/mol, XLogP of 2.40, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-2-methyl-2,3-dihydro-1H-pyrimidin-4-one is sourced from PubChem (CID 23592100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).