3-(3,3-diethoxypropyl)-5-iodopyrimidin-4-one

C11H17IN2O3 — CID 66307827

IUPAC3-(3,3-diethoxypropyl)-5-iodopyrimidin-4-one
SMILESCCOC(CCn1cncc(I)c1=O)OCC
InChIInChI=1S/C11H17IN2O3/c1-3-16-10(17-4-2)5-6-14-8-13-7-9(12)11(14)15/h7-8,10H,3-6H2,1-2H3
InChIKeyXUVXOBAIQWGPLU-UHFFFAOYSA-N
MW352.17 g/mol
LogP1.64
Rot. Bonds7

About 3-(3,3-diethoxypropyl)-5-iodopyrimidin-4-one

3-(3,3-diethoxypropyl)-5-iodopyrimidin-4-one (PubChem CID 66307827) has the molecular formula C11H17IN2O3 and a molecular weight of 352.17 g/mol. Its IUPAC name is 3-(3,3-diethoxypropyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-(3,3-diethoxypropyl)-5-iodopyrimidin-4-one
PubChem CID66307827
Molecular FormulaC11H17IN2O3
Molecular Weight352.17 g/mol
Exact Mass352.03
IUPAC Name3-(3,3-diethoxypropyl)-5-iodopyrimidin-4-one
SMILESCCOC(CCn1cncc(I)c1=O)OCC
InChIInChI=1S/C11H17IN2O3/c1-3-16-10(17-4-2)5-6-14-8-13-7-9(12)11(14)15/h7-8,10H,3-6H2,1-2H3
InChIKeyXUVXOBAIQWGPLU-UHFFFAOYSA-N
XLogP1.64
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.17
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,3-Diethoxypropyl)pyrimidin-4-one
CID 63769542
Ethyl 3-(5-iodo-6-oxopyrimidin-1-yl)propanoate
CID 66307796
3-(2,2-Diethoxyethyl)-5-iodopyrimidin-4-one
CID 66308028
3-(2,2-Dimethoxyethyl)-5-iodopyrimidin-4-one
CID 66308655
5-Iodo-3-(3-methoxypropyl)pyrimidin-4-one
CID 66308840
3-(3-Ethoxypropyl)-5-iodopyrimidin-4-one
CID 66309283
5-Bromo-3-(3,3-diethoxypropyl)pyrimidin-4-one
CID 66310402
3-(3,3-Diethoxypropyl)-5-iodo-6-methylpyrimidin-4-one
CID 66339790
3-(2,2-Diethoxyethyl)-5-iodo-2-methylpyrimidin-4-one
CID 66339839
3-(3,3-Diethoxypropyl)-5-iodo-2-methylpyrimidin-4-one
CID 66343175
3-[2-(1,3-Dioxan-2-yl)ethyl]-5-iodopyrimidin-4-one
CID 66474958
3-[2-(1,3-Dioxan-2-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one
CID 66475160

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-diethoxypropyl)-5-iodopyrimidin-4-one?
The IUPAC name of 3-(3,3-diethoxypropyl)-5-iodopyrimidin-4-one (CID 66307827) is 3-(3,3-diethoxypropyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-(3,3-diethoxypropyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 3-(3,3-diethoxypropyl)-5-iodopyrimidin-4-one is CCOC(CCn1cncc(I)c1=O)OCC.
What is the InChIKey of 3-(3,3-diethoxypropyl)-5-iodopyrimidin-4-one?
The InChIKey is XUVXOBAIQWGPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN2O3/c1-3-16-10(17-4-2)5-6-14-8-13-7-9(12)11(14)15/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 3-(3,3-diethoxypropyl)-5-iodopyrimidin-4-one?
3-(3,3-diethoxypropyl)-5-iodopyrimidin-4-one has a molecular weight of 352.17 g/mol, XLogP of 1.64, 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)-5-iodopyrimidin-4-one is sourced from PubChem (CID 66307827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).