4-[(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-1H-pyrimidin-6-one

C13H19N3O — CID 138381762

IUPAC4-[(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-1H-pyrimidin-6-one
SMILESCCC12CC1CN(Cc1cc(=O)[nH]c(C)n1)C2
InChIInChI=1S/C13H19N3O/c1-3-13-5-10(13)6-16(8-13)7-11-4-12(17)15-9(2)14-11/h4,10H,3,5-8H2,1-2H3,(H,14,15,17)
InChIKeyNMRGTQPQSLKBNC-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.31
Rot. Bonds3

About 4-[(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-1H-pyrimidin-6-one

4-[(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 138381762) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-[(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID138381762
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name4-[(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-1H-pyrimidin-6-one
SMILESCCC12CC1CN(Cc1cc(=O)[nH]c(C)n1)C2
InChIInChI=1S/C13H19N3O/c1-3-13-5-10(13)6-16(8-13)7-11-4-12(17)15-9(2)14-11/h4,10H,3,5-8H2,1-2H3,(H,14,15,17)
InChIKeyNMRGTQPQSLKBNC-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-1H-pyrimidin-6-one (CID 138381762) is 4-[(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-1H-pyrimidin-6-one is CCC12CC1CN(Cc1cc(=O)[nH]c(C)n1)C2.
What is the InChIKey of 4-[(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is NMRGTQPQSLKBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-3-13-5-10(13)6-16(8-13)7-11-4-12(17)15-9(2)14-11/h4,10H,3,5-8H2,1-2H3,(H,14,15,17).
What are the key properties of 4-[(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-1H-pyrimidin-6-one?
4-[(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 233.31 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 138381762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).