3-(2-ethylhexyl)-5-iodo-2-methylpyrimidin-4-one

C13H21IN2O — CID 66341610

IUPAC3-(2-ethylhexyl)-5-iodo-2-methylpyrimidin-4-one
SMILESCCCCC(CC)Cn1c(C)ncc(I)c1=O
InChIInChI=1S/C13H21IN2O/c1-4-6-7-11(5-2)9-16-10(3)15-8-12(14)13(16)17/h8,11H,4-7,9H2,1-3H3
InChIKeyPXTDEKWJFQAXBO-UHFFFAOYSA-N
MW348.23 g/mol
LogP3.37
Rot. Bonds6

About 3-(2-ethylhexyl)-5-iodo-2-methylpyrimidin-4-one

3-(2-ethylhexyl)-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66341610) has the molecular formula C13H21IN2O and a molecular weight of 348.23 g/mol. Its IUPAC name is 3-(2-ethylhexyl)-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2-ethylhexyl)-5-iodo-2-methylpyrimidin-4-one
PubChem CID66341610
Molecular FormulaC13H21IN2O
Molecular Weight348.23 g/mol
Exact Mass348.07
IUPAC Name3-(2-ethylhexyl)-5-iodo-2-methylpyrimidin-4-one
SMILESCCCCC(CC)Cn1c(C)ncc(I)c1=O
InChIInChI=1S/C13H21IN2O/c1-4-6-7-11(5-2)9-16-10(3)15-8-12(14)13(16)17/h8,11H,4-7,9H2,1-3H3
InChIKeyPXTDEKWJFQAXBO-UHFFFAOYSA-N
XLogP3.37
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 53.37
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-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-(2-ethylhexyl)-5-iodo-2-methylpyrimidin-4-one (CID 66341610) is 3-(2-ethylhexyl)-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-(2-ethylhexyl)-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-(2-ethylhexyl)-5-iodo-2-methylpyrimidin-4-one is CCCCC(CC)Cn1c(C)ncc(I)c1=O.
What is the InChIKey of 3-(2-ethylhexyl)-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is PXTDEKWJFQAXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21IN2O/c1-4-6-7-11(5-2)9-16-10(3)15-8-12(14)13(16)17/h8,11H,4-7,9H2,1-3H3.
What are the key properties of 3-(2-ethylhexyl)-5-iodo-2-methylpyrimidin-4-one?
3-(2-ethylhexyl)-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 348.23 g/mol, XLogP of 3.37, 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-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66341610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).