3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyrimidin-4-one

C11H16N2O3 — CID 66473539

IUPAC3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CCC2OCCCO2)cn1
InChIInChI=1S/C11H16N2O3/c1-9-7-10(14)13(8-12-9)4-3-11-15-5-2-6-16-11/h7-8,11H,2-6H2,1H3
InChIKeyVGPMUYOZMIEDSK-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.70
Rot. Bonds3

About 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyrimidin-4-one

3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyrimidin-4-one (PubChem CID 66473539) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyrimidin-4-one
PubChem CID66473539
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CCC2OCCCO2)cn1
InChIInChI=1S/C11H16N2O3/c1-9-7-10(14)13(8-12-9)4-3-11-15-5-2-6-16-11/h7-8,11H,2-6H2,1H3
InChIKeyVGPMUYOZMIEDSK-UHFFFAOYSA-N
XLogP0.70
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyrimidin-4-one (CID 66473539) is 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(CCC2OCCCO2)cn1.
What is the InChIKey of 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyrimidin-4-one?
The InChIKey is VGPMUYOZMIEDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-9-7-10(14)13(8-12-9)4-3-11-15-5-2-6-16-11/h7-8,11H,2-6H2,1H3.
What are the key properties of 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyrimidin-4-one?
3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyrimidin-4-one has a molecular weight of 224.26 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 66473539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).