2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-butan-2-yl-1H-pyrimidin-6-one

C13H19N3O — CID 139525714

IUPAC2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-butan-2-yl-1H-pyrimidin-6-one
SMILESCCC(C)c1cnc(N2CC3CC3C2)[nH]c1=O
InChIInChI=1S/C13H19N3O/c1-3-8(2)11-5-14-13(15-12(11)17)16-6-9-4-10(9)7-16/h5,8-10H,3-4,6-7H2,1-2H3,(H,14,15,17)
InChIKeyDBLWGCAAIWJGDO-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.74
Rot. Bonds3

About 2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-butan-2-yl-1H-pyrimidin-6-one

2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-butan-2-yl-1H-pyrimidin-6-one (PubChem CID 139525714) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-butan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-butan-2-yl-1H-pyrimidin-6-one
PubChem CID139525714
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-butan-2-yl-1H-pyrimidin-6-one
SMILESCCC(C)c1cnc(N2CC3CC3C2)[nH]c1=O
InChIInChI=1S/C13H19N3O/c1-3-8(2)11-5-14-13(15-12(11)17)16-6-9-4-10(9)7-16/h5,8-10H,3-4,6-7H2,1-2H3,(H,14,15,17)
InChIKeyDBLWGCAAIWJGDO-UHFFFAOYSA-N
XLogP1.74
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-butan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-butan-2-yl-1H-pyrimidin-6-one (CID 139525714) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-butan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-butan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-butan-2-yl-1H-pyrimidin-6-one is CCC(C)c1cnc(N2CC3CC3C2)[nH]c1=O.
What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-butan-2-yl-1H-pyrimidin-6-one?
The InChIKey is DBLWGCAAIWJGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-3-8(2)11-5-14-13(15-12(11)17)16-6-9-4-10(9)7-16/h5,8-10H,3-4,6-7H2,1-2H3,(H,14,15,17).
What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-butan-2-yl-1H-pyrimidin-6-one?
2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-butan-2-yl-1H-pyrimidin-6-one has a molecular weight of 233.31 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-5-butan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 139525714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).