4-(2-ethylhexoxy)-5-iodo-1H-pyrimidin-6-one

C12H19IN2O2 — CID 114676195

IUPAC4-(2-ethylhexoxy)-5-iodo-1H-pyrimidin-6-one
SMILESCCCCC(CC)COc1nc[nH]c(=O)c1I
InChIInChI=1S/C12H19IN2O2/c1-3-5-6-9(4-2)7-17-12-10(13)11(16)14-8-15-12/h8-9H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyOJJFTRBMDOKBFM-UHFFFAOYSA-N
MW350.20 g/mol
LogP2.97
Rot. Bonds7

About 4-(2-ethylhexoxy)-5-iodo-1H-pyrimidin-6-one

4-(2-ethylhexoxy)-5-iodo-1H-pyrimidin-6-one (PubChem CID 114676195) has the molecular formula C12H19IN2O2 and a molecular weight of 350.20 g/mol. Its IUPAC name is 4-(2-ethylhexoxy)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-ethylhexoxy)-5-iodo-1H-pyrimidin-6-one
PubChem CID114676195
Molecular FormulaC12H19IN2O2
Molecular Weight350.20 g/mol
Exact Mass350.05
IUPAC Name4-(2-ethylhexoxy)-5-iodo-1H-pyrimidin-6-one
SMILESCCCCC(CC)COc1nc[nH]c(=O)c1I
InChIInChI=1S/C12H19IN2O2/c1-3-5-6-9(4-2)7-17-12-10(13)11(16)14-8-15-12/h8-9H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyOJJFTRBMDOKBFM-UHFFFAOYSA-N
XLogP2.97
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 52.97
H-Bond Donors ≤ 51
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 4-(2-ethylhexoxy)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-ethylhexoxy)-5-iodo-1H-pyrimidin-6-one (CID 114676195) is 4-(2-ethylhexoxy)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-ethylhexoxy)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-ethylhexoxy)-5-iodo-1H-pyrimidin-6-one is CCCCC(CC)COc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-(2-ethylhexoxy)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is OJJFTRBMDOKBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN2O2/c1-3-5-6-9(4-2)7-17-12-10(13)11(16)14-8-15-12/h8-9H,3-7H2,1-2H3,(H,14,15,16).
What are the key properties of 4-(2-ethylhexoxy)-5-iodo-1H-pyrimidin-6-one?
4-(2-ethylhexoxy)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 350.20 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexoxy)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 114676195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).