5,6-ditert-butyl-1,3-dimethyl-2-propyl-2H-pyrimidin-4-one

C17H32N2O — CID 23552330

IUPAC5,6-ditert-butyl-1,3-dimethyl-2-propyl-2H-pyrimidin-4-one
SMILESCCCC1N(C)C(=O)C(C(C)(C)C)=C(C(C)(C)C)N1C
InChIInChI=1S/C17H32N2O/c1-10-11-12-18(8)14(17(5,6)7)13(16(2,3)4)15(20)19(12)9/h12H,10-11H2,1-9H3
InChIKeyVTKVUNKCDQAEQQ-UHFFFAOYSA-N
MW280.46 g/mol
LogP3.86
Rot. Bonds2

About 5,6-ditert-butyl-1,3-dimethyl-2-propyl-2H-pyrimidin-4-one

5,6-ditert-butyl-1,3-dimethyl-2-propyl-2H-pyrimidin-4-one (PubChem CID 23552330) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is 5,6-ditert-butyl-1,3-dimethyl-2-propyl-2H-pyrimidin-4-one.

Molecular Properties

Compound Name5,6-ditert-butyl-1,3-dimethyl-2-propyl-2H-pyrimidin-4-one
PubChem CID23552330
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name5,6-ditert-butyl-1,3-dimethyl-2-propyl-2H-pyrimidin-4-one
SMILESCCCC1N(C)C(=O)C(C(C)(C)C)=C(C(C)(C)C)N1C
InChIInChI=1S/C17H32N2O/c1-10-11-12-18(8)14(17(5,6)7)13(16(2,3)4)15(20)19(12)9/h12H,10-11H2,1-9H3
InChIKeyVTKVUNKCDQAEQQ-UHFFFAOYSA-N
XLogP3.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-1,3-dimethyl-2-propyl-2H-pyrimidin-4-one?
The IUPAC name of 5,6-ditert-butyl-1,3-dimethyl-2-propyl-2H-pyrimidin-4-one (CID 23552330) is 5,6-ditert-butyl-1,3-dimethyl-2-propyl-2H-pyrimidin-4-one.
What is the SMILES notation for 5,6-ditert-butyl-1,3-dimethyl-2-propyl-2H-pyrimidin-4-one?
The canonical SMILES for 5,6-ditert-butyl-1,3-dimethyl-2-propyl-2H-pyrimidin-4-one is CCCC1N(C)C(=O)C(C(C)(C)C)=C(C(C)(C)C)N1C.
What is the InChIKey of 5,6-ditert-butyl-1,3-dimethyl-2-propyl-2H-pyrimidin-4-one?
The InChIKey is VTKVUNKCDQAEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O/c1-10-11-12-18(8)14(17(5,6)7)13(16(2,3)4)15(20)19(12)9/h12H,10-11H2,1-9H3.
What are the key properties of 5,6-ditert-butyl-1,3-dimethyl-2-propyl-2H-pyrimidin-4-one?
5,6-ditert-butyl-1,3-dimethyl-2-propyl-2H-pyrimidin-4-one has a molecular weight of 280.46 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-1,3-dimethyl-2-propyl-2H-pyrimidin-4-one is sourced from PubChem (CID 23552330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).