6-ethoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine

C12H17N3O2 — CID 80720746

IUPAC6-ethoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine
SMILESCCOc1cc(NC2CC3CCC2O3)ncn1
InChIInChI=1S/C12H17N3O2/c1-2-16-12-6-11(13-7-14-12)15-9-5-8-3-4-10(9)17-8/h6-10H,2-5H2,1H3,(H,13,14,15)
InChIKeyVLJCAYHMODFWGQ-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.61
Rot. Bonds4

About 6-ethoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine

6-ethoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine (PubChem CID 80720746) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 6-ethoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-ethoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine
PubChem CID80720746
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name6-ethoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine
SMILESCCOc1cc(NC2CC3CCC2O3)ncn1
InChIInChI=1S/C12H17N3O2/c1-2-16-12-6-11(13-7-14-12)15-9-5-8-3-4-10(9)17-8/h6-10H,2-5H2,1H3,(H,13,14,15)
InChIKeyVLJCAYHMODFWGQ-UHFFFAOYSA-N
XLogP1.61
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine?
The IUPAC name of 6-ethoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine (CID 80720746) is 6-ethoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-ethoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine?
The canonical SMILES for 6-ethoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine is CCOc1cc(NC2CC3CCC2O3)ncn1.
What is the InChIKey of 6-ethoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine?
The InChIKey is VLJCAYHMODFWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-2-16-12-6-11(13-7-14-12)15-9-5-8-3-4-10(9)17-8/h6-10H,2-5H2,1H3,(H,13,14,15).
What are the key properties of 6-ethoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine?
6-ethoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine has a molecular weight of 235.29 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 80720746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).