3-(2,2-diethoxyethyl)-5-iodopyrimidin-4-one

C10H15IN2O3 — CID 66308028

IUPAC3-(2,2-diethoxyethyl)-5-iodopyrimidin-4-one
SMILESCCOC(Cn1cncc(I)c1=O)OCC
InChIInChI=1S/C10H15IN2O3/c1-3-15-9(16-4-2)6-13-7-12-5-8(11)10(13)14/h5,7,9H,3-4,6H2,1-2H3
InChIKeyBAKCDIDOEJNINF-UHFFFAOYSA-N
MW338.15 g/mol
LogP1.25
Rot. Bonds6

About 3-(2,2-diethoxyethyl)-5-iodopyrimidin-4-one

3-(2,2-diethoxyethyl)-5-iodopyrimidin-4-one (PubChem CID 66308028) has the molecular formula C10H15IN2O3 and a molecular weight of 338.15 g/mol. Its IUPAC name is 3-(2,2-diethoxyethyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-(2,2-diethoxyethyl)-5-iodopyrimidin-4-one
PubChem CID66308028
Molecular FormulaC10H15IN2O3
Molecular Weight338.15 g/mol
Exact Mass338.01
IUPAC Name3-(2,2-diethoxyethyl)-5-iodopyrimidin-4-one
SMILESCCOC(Cn1cncc(I)c1=O)OCC
InChIInChI=1S/C10H15IN2O3/c1-3-15-9(16-4-2)6-13-7-12-5-8(11)10(13)14/h5,7,9H,3-4,6H2,1-2H3
InChIKeyBAKCDIDOEJNINF-UHFFFAOYSA-N
XLogP1.25
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.15
LogP ≤ 51.25
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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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-diethoxyethyl)-5-iodopyrimidin-4-one?
The IUPAC name of 3-(2,2-diethoxyethyl)-5-iodopyrimidin-4-one (CID 66308028) is 3-(2,2-diethoxyethyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-(2,2-diethoxyethyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 3-(2,2-diethoxyethyl)-5-iodopyrimidin-4-one is CCOC(Cn1cncc(I)c1=O)OCC.
What is the InChIKey of 3-(2,2-diethoxyethyl)-5-iodopyrimidin-4-one?
The InChIKey is BAKCDIDOEJNINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IN2O3/c1-3-15-9(16-4-2)6-13-7-12-5-8(11)10(13)14/h5,7,9H,3-4,6H2,1-2H3.
What are the key properties of 3-(2,2-diethoxyethyl)-5-iodopyrimidin-4-one?
3-(2,2-diethoxyethyl)-5-iodopyrimidin-4-one has a molecular weight of 338.15 g/mol, XLogP of 1.25, 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)-5-iodopyrimidin-4-one is sourced from PubChem (CID 66308028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).