3-(3,3-diethoxypropyl)pyrimidin-4-one

C11H18N2O3 — CID 63769542

IUPAC3-(3,3-diethoxypropyl)pyrimidin-4-one
SMILESCCOC(CCn1cnccc1=O)OCC
InChIInChI=1S/C11H18N2O3/c1-3-15-11(16-4-2)6-8-13-9-12-7-5-10(13)14/h5,7,9,11H,3-4,6,8H2,1-2H3
InChIKeyTXWAQVDCXHJINU-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.03
Rot. Bonds7

About 3-(3,3-diethoxypropyl)pyrimidin-4-one

3-(3,3-diethoxypropyl)pyrimidin-4-one (PubChem CID 63769542) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-(3,3-diethoxypropyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(3,3-diethoxypropyl)pyrimidin-4-one
PubChem CID63769542
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name3-(3,3-diethoxypropyl)pyrimidin-4-one
SMILESCCOC(CCn1cnccc1=O)OCC
InChIInChI=1S/C11H18N2O3/c1-3-15-11(16-4-2)6-8-13-9-12-7-5-10(13)14/h5,7,9,11H,3-4,6,8H2,1-2H3
InChIKeyTXWAQVDCXHJINU-UHFFFAOYSA-N
XLogP1.03
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.03
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-(3,3-diethoxypropyl)pyrimidin-4-one?
The IUPAC name of 3-(3,3-diethoxypropyl)pyrimidin-4-one (CID 63769542) is 3-(3,3-diethoxypropyl)pyrimidin-4-one.
What is the SMILES notation for 3-(3,3-diethoxypropyl)pyrimidin-4-one?
The canonical SMILES for 3-(3,3-diethoxypropyl)pyrimidin-4-one is CCOC(CCn1cnccc1=O)OCC.
What is the InChIKey of 3-(3,3-diethoxypropyl)pyrimidin-4-one?
The InChIKey is TXWAQVDCXHJINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-3-15-11(16-4-2)6-8-13-9-12-7-5-10(13)14/h5,7,9,11H,3-4,6,8H2,1-2H3.
What are the key properties of 3-(3,3-diethoxypropyl)pyrimidin-4-one?
3-(3,3-diethoxypropyl)pyrimidin-4-one has a molecular weight of 226.28 g/mol, XLogP of 1.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-diethoxypropyl)pyrimidin-4-one is sourced from PubChem (CID 63769542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).