4-(methylaminomethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidin-6-one

C12H17N3O2 — CID 135978182

IUPAC4-(methylaminomethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidin-6-one
SMILESCNCc1cc(=O)[nH]c(C2CC3CCC2O3)n1
InChIInChI=1S/C12H17N3O2/c1-13-6-7-4-11(16)15-12(14-7)9-5-8-2-3-10(9)17-8/h4,8-10,13H,2-3,5-6H2,1H3,(H,14,15,16)
InChIKeyGBGPUHKGNVRELL-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.52
Rot. Bonds3

About 4-(methylaminomethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidin-6-one

4-(methylaminomethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidin-6-one (PubChem CID 135978182) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-(methylaminomethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(methylaminomethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidin-6-one
PubChem CID135978182
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name4-(methylaminomethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidin-6-one
SMILESCNCc1cc(=O)[nH]c(C2CC3CCC2O3)n1
InChIInChI=1S/C12H17N3O2/c1-13-6-7-4-11(16)15-12(14-7)9-5-8-2-3-10(9)17-8/h4,8-10,13H,2-3,5-6H2,1H3,(H,14,15,16)
InChIKeyGBGPUHKGNVRELL-UHFFFAOYSA-N
XLogP0.52
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(methylaminomethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(methylaminomethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidin-6-one (CID 135978182) is 4-(methylaminomethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(methylaminomethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(methylaminomethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidin-6-one is CNCc1cc(=O)[nH]c(C2CC3CCC2O3)n1.
What is the InChIKey of 4-(methylaminomethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidin-6-one?
The InChIKey is GBGPUHKGNVRELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-13-6-7-4-11(16)15-12(14-7)9-5-8-2-3-10(9)17-8/h4,8-10,13H,2-3,5-6H2,1H3,(H,14,15,16).
What are the key properties of 4-(methylaminomethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidin-6-one?
4-(methylaminomethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidin-6-one has a molecular weight of 235.29 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylaminomethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135978182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).