5,6-ditert-butyl-3-propyl-1,2-dihydropyrimidin-4-one

C15H28N2O — CID 23552394

IUPAC5,6-ditert-butyl-3-propyl-1,2-dihydropyrimidin-4-one
SMILESCCCN1CNC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C15H28N2O/c1-8-9-17-10-16-12(15(5,6)7)11(13(17)18)14(2,3)4/h16H,8-10H2,1-7H3
InChIKeyFWYJCYKWKZBMIL-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.13
Rot. Bonds2

About 5,6-ditert-butyl-3-propyl-1,2-dihydropyrimidin-4-one

5,6-ditert-butyl-3-propyl-1,2-dihydropyrimidin-4-one (PubChem CID 23552394) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 5,6-ditert-butyl-3-propyl-1,2-dihydropyrimidin-4-one.

Molecular Properties

Compound Name5,6-ditert-butyl-3-propyl-1,2-dihydropyrimidin-4-one
PubChem CID23552394
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name5,6-ditert-butyl-3-propyl-1,2-dihydropyrimidin-4-one
SMILESCCCN1CNC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C15H28N2O/c1-8-9-17-10-16-12(15(5,6)7)11(13(17)18)14(2,3)4/h16H,8-10H2,1-7H3
InChIKeyFWYJCYKWKZBMIL-UHFFFAOYSA-N
XLogP3.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-3-propyl-1,2-dihydropyrimidin-4-one?
The IUPAC name of 5,6-ditert-butyl-3-propyl-1,2-dihydropyrimidin-4-one (CID 23552394) is 5,6-ditert-butyl-3-propyl-1,2-dihydropyrimidin-4-one.
What is the SMILES notation for 5,6-ditert-butyl-3-propyl-1,2-dihydropyrimidin-4-one?
The canonical SMILES for 5,6-ditert-butyl-3-propyl-1,2-dihydropyrimidin-4-one is CCCN1CNC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 5,6-ditert-butyl-3-propyl-1,2-dihydropyrimidin-4-one?
The InChIKey is FWYJCYKWKZBMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O/c1-8-9-17-10-16-12(15(5,6)7)11(13(17)18)14(2,3)4/h16H,8-10H2,1-7H3.
What are the key properties of 5,6-ditert-butyl-3-propyl-1,2-dihydropyrimidin-4-one?
5,6-ditert-butyl-3-propyl-1,2-dihydropyrimidin-4-one has a molecular weight of 252.40 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-3-propyl-1,2-dihydropyrimidin-4-one is sourced from PubChem (CID 23552394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).