3-(2-ethylhexyl)-5-iodopyrimidin-4-one

C12H19IN2O — CID 66310133

IUPAC3-(2-ethylhexyl)-5-iodopyrimidin-4-one
SMILESCCCCC(CC)Cn1cncc(I)c1=O
InChIInChI=1S/C12H19IN2O/c1-3-5-6-10(4-2)8-15-9-14-7-11(13)12(15)16/h7,9-10H,3-6,8H2,1-2H3
InChIKeyRYRZXOQJNCEZCT-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.06
Rot. Bonds6

About 3-(2-ethylhexyl)-5-iodopyrimidin-4-one

3-(2-ethylhexyl)-5-iodopyrimidin-4-one (PubChem CID 66310133) has the molecular formula C12H19IN2O and a molecular weight of 334.20 g/mol. Its IUPAC name is 3-(2-ethylhexyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-(2-ethylhexyl)-5-iodopyrimidin-4-one
PubChem CID66310133
Molecular FormulaC12H19IN2O
Molecular Weight334.20 g/mol
Exact Mass334.05
IUPAC Name3-(2-ethylhexyl)-5-iodopyrimidin-4-one
SMILESCCCCC(CC)Cn1cncc(I)c1=O
InChIInChI=1S/C12H19IN2O/c1-3-5-6-10(4-2)8-15-9-14-7-11(13)12(15)16/h7,9-10H,3-6,8H2,1-2H3
InChIKeyRYRZXOQJNCEZCT-UHFFFAOYSA-N
XLogP3.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexyl)-5-iodopyrimidin-4-one?
The IUPAC name of 3-(2-ethylhexyl)-5-iodopyrimidin-4-one (CID 66310133) is 3-(2-ethylhexyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-(2-ethylhexyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 3-(2-ethylhexyl)-5-iodopyrimidin-4-one is CCCCC(CC)Cn1cncc(I)c1=O.
What is the InChIKey of 3-(2-ethylhexyl)-5-iodopyrimidin-4-one?
The InChIKey is RYRZXOQJNCEZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN2O/c1-3-5-6-10(4-2)8-15-9-14-7-11(13)12(15)16/h7,9-10H,3-6,8H2,1-2H3.
What are the key properties of 3-(2-ethylhexyl)-5-iodopyrimidin-4-one?
3-(2-ethylhexyl)-5-iodopyrimidin-4-one has a molecular weight of 334.20 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexyl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 66310133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).