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

C17H32N2O — CID 20871983

IUPAC3-butyl-5,6-ditert-butyl-1-methyl-4H-pyrimidin-2-one
SMILESCCCCN1CC(C(C)(C)C)=C(C(C)(C)C)N(C)C1=O
InChIInChI=1S/C17H32N2O/c1-9-10-11-19-12-13(16(2,3)4)14(17(5,6)7)18(8)15(19)20/h9-12H2,1-8H3
InChIKeyNXQIPSOASFEJIY-UHFFFAOYSA-N
MW280.46 g/mol
LogP4.50
Rot. Bonds3

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

3-butyl-5,6-ditert-butyl-1-methyl-4H-pyrimidin-2-one (PubChem CID 20871983) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is 3-butyl-5,6-ditert-butyl-1-methyl-4H-pyrimidin-2-one.

Molecular Properties

Compound Name3-butyl-5,6-ditert-butyl-1-methyl-4H-pyrimidin-2-one
PubChem CID20871983
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name3-butyl-5,6-ditert-butyl-1-methyl-4H-pyrimidin-2-one
SMILESCCCCN1CC(C(C)(C)C)=C(C(C)(C)C)N(C)C1=O
InChIInChI=1S/C17H32N2O/c1-9-10-11-19-12-13(16(2,3)4)14(17(5,6)7)18(8)15(19)20/h9-12H2,1-8H3
InChIKeyNXQIPSOASFEJIY-UHFFFAOYSA-N
XLogP4.50
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5,6-ditert-butyl-1-methyl-4H-pyrimidin-2-one?
The IUPAC name of 3-butyl-5,6-ditert-butyl-1-methyl-4H-pyrimidin-2-one (CID 20871983) is 3-butyl-5,6-ditert-butyl-1-methyl-4H-pyrimidin-2-one.
What is the SMILES notation for 3-butyl-5,6-ditert-butyl-1-methyl-4H-pyrimidin-2-one?
The canonical SMILES for 3-butyl-5,6-ditert-butyl-1-methyl-4H-pyrimidin-2-one is CCCCN1CC(C(C)(C)C)=C(C(C)(C)C)N(C)C1=O.
What is the InChIKey of 3-butyl-5,6-ditert-butyl-1-methyl-4H-pyrimidin-2-one?
The InChIKey is NXQIPSOASFEJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O/c1-9-10-11-19-12-13(16(2,3)4)14(17(5,6)7)18(8)15(19)20/h9-12H2,1-8H3.
What are the key properties of 3-butyl-5,6-ditert-butyl-1-methyl-4H-pyrimidin-2-one?
3-butyl-5,6-ditert-butyl-1-methyl-4H-pyrimidin-2-one has a molecular weight of 280.46 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5,6-ditert-butyl-1-methyl-4H-pyrimidin-2-one is sourced from PubChem (CID 20871983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).