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

C16H30N2O — CID 20872088

IUPAC3-butyl-5,6-ditert-butyl-1,2-dihydropyrimidin-4-one
SMILESCCCCN1CNC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C16H30N2O/c1-8-9-10-18-11-17-13(16(5,6)7)12(14(18)19)15(2,3)4/h17H,8-11H2,1-7H3
InChIKeyKPTXMFURDFWGCL-UHFFFAOYSA-N
MW266.43 g/mol
LogP3.52
Rot. Bonds3

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

3-butyl-5,6-ditert-butyl-1,2-dihydropyrimidin-4-one (PubChem CID 20872088) has the molecular formula C16H30N2O and a molecular weight of 266.43 g/mol. Its IUPAC name is 3-butyl-5,6-ditert-butyl-1,2-dihydropyrimidin-4-one.

Molecular Properties

Compound Name3-butyl-5,6-ditert-butyl-1,2-dihydropyrimidin-4-one
PubChem CID20872088
Molecular FormulaC16H30N2O
Molecular Weight266.43 g/mol
Exact Mass266.24
IUPAC Name3-butyl-5,6-ditert-butyl-1,2-dihydropyrimidin-4-one
SMILESCCCCN1CNC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C16H30N2O/c1-8-9-10-18-11-17-13(16(5,6)7)12(14(18)19)15(2,3)4/h17H,8-11H2,1-7H3
InChIKeyKPTXMFURDFWGCL-UHFFFAOYSA-N
XLogP3.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5,6-ditert-butyl-1,2-dihydropyrimidin-4-one?
The IUPAC name of 3-butyl-5,6-ditert-butyl-1,2-dihydropyrimidin-4-one (CID 20872088) is 3-butyl-5,6-ditert-butyl-1,2-dihydropyrimidin-4-one.
What is the SMILES notation for 3-butyl-5,6-ditert-butyl-1,2-dihydropyrimidin-4-one?
The canonical SMILES for 3-butyl-5,6-ditert-butyl-1,2-dihydropyrimidin-4-one is CCCCN1CNC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 3-butyl-5,6-ditert-butyl-1,2-dihydropyrimidin-4-one?
The InChIKey is KPTXMFURDFWGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O/c1-8-9-10-18-11-17-13(16(5,6)7)12(14(18)19)15(2,3)4/h17H,8-11H2,1-7H3.
What are the key properties of 3-butyl-5,6-ditert-butyl-1,2-dihydropyrimidin-4-one?
3-butyl-5,6-ditert-butyl-1,2-dihydropyrimidin-4-one has a molecular weight of 266.43 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5,6-ditert-butyl-1,2-dihydropyrimidin-4-one is sourced from PubChem (CID 20872088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).