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

C8H12N2O3 — CID 66223003

IUPAC3-(2,2-dimethoxyethyl)pyrimidin-4-one
SMILESCOC(Cn1cnccc1=O)OC
InChIInChI=1S/C8H12N2O3/c1-12-8(13-2)5-10-6-9-4-3-7(10)11/h3-4,6,8H,5H2,1-2H3
InChIKeyXKSBEWCCIKVZGI-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.14
Rot. Bonds4

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

3-(2,2-dimethoxyethyl)pyrimidin-4-one (PubChem CID 66223003) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-(2,2-dimethoxyethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(2,2-dimethoxyethyl)pyrimidin-4-one
PubChem CID66223003
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name3-(2,2-dimethoxyethyl)pyrimidin-4-one
SMILESCOC(Cn1cnccc1=O)OC
InChIInChI=1S/C8H12N2O3/c1-12-8(13-2)5-10-6-9-4-3-7(10)11/h3-4,6,8H,5H2,1-2H3
InChIKeyXKSBEWCCIKVZGI-UHFFFAOYSA-N
XLogP-0.14
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.14
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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Related Compounds

Ethyl 2-(6-oxopyrimidin-1-yl)acetate
CID 59830269
3-(2-Methoxyethyl)pyrimidin-4-one
CID 115679421
3-(2,2-Diethoxyethyl)-2-methylpyrimidin-4-one
CID 140986163
3-(3,3-Diethoxypropyl)pyrimidin-4-one
CID 63769542
3-(2,2-Diethoxyethyl)pyrimidin-4-one
CID 63769550
Butyl 2-(6-oxopyrimidin-1-yl)acetate
CID 63770399
3-(2,2-Dimethoxyethyl)-6-methylpyrimidin-4-one
CID 66222141
5-Bromo-3-(2,2-diethoxyethyl)pyrimidin-4-one
CID 66307869
3-(2,2-Diethoxyethyl)-5-iodopyrimidin-4-one
CID 66308028
5-Bromo-3-(2,2-dimethoxyethyl)pyrimidin-4-one
CID 66308079
3-(2,2-Dimethoxyethyl)-5-iodopyrimidin-4-one
CID 66308655
3-(2,2-Dimethoxyethyl)-5-iodo-2-methylpyrimidin-4-one
CID 66342728

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethoxyethyl)pyrimidin-4-one?
The IUPAC name of 3-(2,2-dimethoxyethyl)pyrimidin-4-one (CID 66223003) is 3-(2,2-dimethoxyethyl)pyrimidin-4-one.
What is the SMILES notation for 3-(2,2-dimethoxyethyl)pyrimidin-4-one?
The canonical SMILES for 3-(2,2-dimethoxyethyl)pyrimidin-4-one is COC(Cn1cnccc1=O)OC.
What is the InChIKey of 3-(2,2-dimethoxyethyl)pyrimidin-4-one?
The InChIKey is XKSBEWCCIKVZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-12-8(13-2)5-10-6-9-4-3-7(10)11/h3-4,6,8H,5H2,1-2H3.
What are the key properties of 3-(2,2-dimethoxyethyl)pyrimidin-4-one?
3-(2,2-dimethoxyethyl)pyrimidin-4-one has a molecular weight of 184.19 g/mol, XLogP of -0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethoxyethyl)pyrimidin-4-one is sourced from PubChem (CID 66223003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).