3-(2,2-diethoxyethyl)pyrimidin-4-one

C10H16N2O3 — CID 63769550

IUPAC3-(2,2-diethoxyethyl)pyrimidin-4-one
SMILESCCOC(Cn1cnccc1=O)OCC
InChIInChI=1S/C10H16N2O3/c1-3-14-10(15-4-2)7-12-8-11-6-5-9(12)13/h5-6,8,10H,3-4,7H2,1-2H3
InChIKeyYRWHIHQGKPODNA-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.64
Rot. Bonds6

About 3-(2,2-diethoxyethyl)pyrimidin-4-one

3-(2,2-diethoxyethyl)pyrimidin-4-one (PubChem CID 63769550) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-(2,2-diethoxyethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(2,2-diethoxyethyl)pyrimidin-4-one
PubChem CID63769550
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name3-(2,2-diethoxyethyl)pyrimidin-4-one
SMILESCCOC(Cn1cnccc1=O)OCC
InChIInChI=1S/C10H16N2O3/c1-3-14-10(15-4-2)7-12-8-11-6-5-9(12)13/h5-6,8,10H,3-4,7H2,1-2H3
InChIKeyYRWHIHQGKPODNA-UHFFFAOYSA-N
XLogP0.64
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-diethoxyethyl)pyrimidin-4-one?
The IUPAC name of 3-(2,2-diethoxyethyl)pyrimidin-4-one (CID 63769550) is 3-(2,2-diethoxyethyl)pyrimidin-4-one.
What is the SMILES notation for 3-(2,2-diethoxyethyl)pyrimidin-4-one?
The canonical SMILES for 3-(2,2-diethoxyethyl)pyrimidin-4-one is CCOC(Cn1cnccc1=O)OCC.
What is the InChIKey of 3-(2,2-diethoxyethyl)pyrimidin-4-one?
The InChIKey is YRWHIHQGKPODNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-3-14-10(15-4-2)7-12-8-11-6-5-9(12)13/h5-6,8,10H,3-4,7H2,1-2H3.
What are the key properties of 3-(2,2-diethoxyethyl)pyrimidin-4-one?
3-(2,2-diethoxyethyl)pyrimidin-4-one has a molecular weight of 212.25 g/mol, XLogP of 0.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-diethoxyethyl)pyrimidin-4-one is sourced from PubChem (CID 63769550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).