3-butyl-5,6-ditert-butylpyrimidin-4-one

C16H28N2O — CID 20872096

IUPAC3-butyl-5,6-ditert-butylpyrimidin-4-one
SMILESCCCCn1cnc(C(C)(C)C)c(C(C)(C)C)c1=O
InChIInChI=1S/C16H28N2O/c1-8-9-10-18-11-17-13(16(5,6)7)12(14(18)19)15(2,3)4/h11H,8-10H2,1-7H3
InChIKeyIKUXHOIYDQTCGC-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.64
Rot. Bonds3

About 3-butyl-5,6-ditert-butylpyrimidin-4-one

3-butyl-5,6-ditert-butylpyrimidin-4-one (PubChem CID 20872096) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 3-butyl-5,6-ditert-butylpyrimidin-4-one.

Molecular Properties

Compound Name3-butyl-5,6-ditert-butylpyrimidin-4-one
PubChem CID20872096
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name3-butyl-5,6-ditert-butylpyrimidin-4-one
SMILESCCCCn1cnc(C(C)(C)C)c(C(C)(C)C)c1=O
InChIInChI=1S/C16H28N2O/c1-8-9-10-18-11-17-13(16(5,6)7)12(14(18)19)15(2,3)4/h11H,8-10H2,1-7H3
InChIKeyIKUXHOIYDQTCGC-UHFFFAOYSA-N
XLogP3.64
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5,6-ditert-butylpyrimidin-4-one?
The IUPAC name of 3-butyl-5,6-ditert-butylpyrimidin-4-one (CID 20872096) is 3-butyl-5,6-ditert-butylpyrimidin-4-one.
What is the SMILES notation for 3-butyl-5,6-ditert-butylpyrimidin-4-one?
The canonical SMILES for 3-butyl-5,6-ditert-butylpyrimidin-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-butylpyrimidin-4-one?
The InChIKey is IKUXHOIYDQTCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-8-9-10-18-11-17-13(16(5,6)7)12(14(18)19)15(2,3)4/h11H,8-10H2,1-7H3.
What are the key properties of 3-butyl-5,6-ditert-butylpyrimidin-4-one?
3-butyl-5,6-ditert-butylpyrimidin-4-one has a molecular weight of 264.41 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5,6-ditert-butylpyrimidin-4-one is sourced from PubChem (CID 20872096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).