3-butyl-5,6-ditert-butyl-1H-pyrimidine-2,4-dione

C16H28N2O2 — CID 20872091

IUPAC3-butyl-5,6-ditert-butyl-1H-pyrimidine-2,4-dione
SMILESCCCCn1c(=O)[nH]c(C(C)(C)C)c(C(C)(C)C)c1=O
InChIInChI=1S/C16H28N2O2/c1-8-9-10-18-13(19)11(15(2,3)4)12(16(5,6)7)17-14(18)20/h8-10H2,1-7H3,(H,17,20)
InChIKeyHFDJQGPXPMYOFG-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.93
Rot. Bonds3

About 3-butyl-5,6-ditert-butyl-1H-pyrimidine-2,4-dione

3-butyl-5,6-ditert-butyl-1H-pyrimidine-2,4-dione (PubChem CID 20872091) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 3-butyl-5,6-ditert-butyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-butyl-5,6-ditert-butyl-1H-pyrimidine-2,4-dione
PubChem CID20872091
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name3-butyl-5,6-ditert-butyl-1H-pyrimidine-2,4-dione
SMILESCCCCn1c(=O)[nH]c(C(C)(C)C)c(C(C)(C)C)c1=O
InChIInChI=1S/C16H28N2O2/c1-8-9-10-18-13(19)11(15(2,3)4)12(16(5,6)7)17-14(18)20/h8-10H2,1-7H3,(H,17,20)
InChIKeyHFDJQGPXPMYOFG-UHFFFAOYSA-N
XLogP2.93
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5,6-ditert-butyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-butyl-5,6-ditert-butyl-1H-pyrimidine-2,4-dione (CID 20872091) is 3-butyl-5,6-ditert-butyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-butyl-5,6-ditert-butyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-butyl-5,6-ditert-butyl-1H-pyrimidine-2,4-dione is CCCCn1c(=O)[nH]c(C(C)(C)C)c(C(C)(C)C)c1=O.
What is the InChIKey of 3-butyl-5,6-ditert-butyl-1H-pyrimidine-2,4-dione?
The InChIKey is HFDJQGPXPMYOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-8-9-10-18-13(19)11(15(2,3)4)12(16(5,6)7)17-14(18)20/h8-10H2,1-7H3,(H,17,20).
What are the key properties of 3-butyl-5,6-ditert-butyl-1H-pyrimidine-2,4-dione?
3-butyl-5,6-ditert-butyl-1H-pyrimidine-2,4-dione has a molecular weight of 280.41 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5,6-ditert-butyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 20872091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).