5-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-2-(methoxymethyl)pyrimidine

C18H23N3O2 — CID 56907748

IUPAC5-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-2-(methoxymethyl)pyrimidine
SMILESCOCc1ncc(CN2CC(Oc3c(C)cccc3C)C2)cn1
InChIInChI=1S/C18H23N3O2/c1-13-5-4-6-14(2)18(13)23-16-10-21(11-16)9-15-7-19-17(12-22-3)20-8-15/h4-8,16H,9-12H2,1-3H3
InChIKeyWABJJOQZLFLYFI-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.50
Rot. Bonds6

About 5-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-2-(methoxymethyl)pyrimidine

5-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-2-(methoxymethyl)pyrimidine (PubChem CID 56907748) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 5-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-2-(methoxymethyl)pyrimidine.

Molecular Properties

Compound Name5-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-2-(methoxymethyl)pyrimidine
PubChem CID56907748
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name5-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-2-(methoxymethyl)pyrimidine
SMILESCOCc1ncc(CN2CC(Oc3c(C)cccc3C)C2)cn1
InChIInChI=1S/C18H23N3O2/c1-13-5-4-6-14(2)18(13)23-16-10-21(11-16)9-15-7-19-17(12-22-3)20-8-15/h4-8,16H,9-12H2,1-3H3
InChIKeyWABJJOQZLFLYFI-UHFFFAOYSA-N
XLogP2.50
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-2-(methoxymethyl)pyrimidine?
The IUPAC name of 5-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-2-(methoxymethyl)pyrimidine (CID 56907748) is 5-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-2-(methoxymethyl)pyrimidine.
What is the SMILES notation for 5-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-2-(methoxymethyl)pyrimidine?
The canonical SMILES for 5-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-2-(methoxymethyl)pyrimidine is COCc1ncc(CN2CC(Oc3c(C)cccc3C)C2)cn1.
What is the InChIKey of 5-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-2-(methoxymethyl)pyrimidine?
The InChIKey is WABJJOQZLFLYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-13-5-4-6-14(2)18(13)23-16-10-21(11-16)9-15-7-19-17(12-22-3)20-8-15/h4-8,16H,9-12H2,1-3H3.
What are the key properties of 5-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-2-(methoxymethyl)pyrimidine?
5-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-2-(methoxymethyl)pyrimidine has a molecular weight of 313.40 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl]-2-(methoxymethyl)pyrimidine is sourced from PubChem (CID 56907748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).