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

C11H15IN2O3 — CID 116745506

IUPAC2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCCOC1(c2ncc(I)c(=O)[nH]2)CCOCC1
InChIInChI=1S/C11H15IN2O3/c1-2-17-11(3-5-16-6-4-11)10-13-7-8(12)9(15)14-10/h7H,2-6H2,1H3,(H,13,14,15)
InChIKeyRCJYBSWTJXYPIC-UHFFFAOYSA-N
MW350.16 g/mol
LogP1.42
Rot. Bonds3

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

2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 116745506) has the molecular formula C11H15IN2O3 and a molecular weight of 350.16 g/mol. Its IUPAC name is 2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID116745506
Molecular FormulaC11H15IN2O3
Molecular Weight350.16 g/mol
Exact Mass350.01
IUPAC Name2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCCOC1(c2ncc(I)c(=O)[nH]2)CCOCC1
InChIInChI=1S/C11H15IN2O3/c1-2-17-11(3-5-16-6-4-11)10-13-7-8(12)9(15)14-10/h7H,2-6H2,1H3,(H,13,14,15)
InChIKeyRCJYBSWTJXYPIC-UHFFFAOYSA-N
XLogP1.42
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.16
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-2-(oxan-4-yl)-1H-pyrimidin-6-one
CID 66316167
5-iodo-2-(2-methyloxolan-2-yl)-1H-pyrimidin-6-one
CID 80167391
5-iodo-2-(2-methyloxan-2-yl)-1H-pyrimidin-6-one
CID 80691373
5-iodo-2-(1-methoxycyclopentyl)-1H-pyrimidin-6-one
CID 104609934
2-(4-ethoxyoxan-4-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one
CID 113559553
2-(1-ethoxycyclohexyl)-5-iodo-1H-pyrimidin-6-one
CID 113559579
2-(4-ethoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 113563471
5-(aminomethyl)-2-(4-methoxyoxan-4-yl)-1H-pyrimidin-6-one
CID 113563476
2-(4-methoxyoxan-4-yl)-5-(methylaminomethyl)-1H-pyrimidin-6-one
CID 114206190
5-amino-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one
CID 114207008
5-iodo-2-(1-methoxycyclobutyl)-1H-pyrimidin-6-one
CID 116705919
2-(2-ethoxypropan-2-yl)-5-iodo-1H-pyrimidin-6-one
CID 116705921

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one (CID 116745506) is 2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one is CCOC1(c2ncc(I)c(=O)[nH]2)CCOCC1.
What is the InChIKey of 2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is RCJYBSWTJXYPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O3/c1-2-17-11(3-5-16-6-4-11)10-13-7-8(12)9(15)14-10/h7H,2-6H2,1H3,(H,13,14,15).
What are the key properties of 2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one?
2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 350.16 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 116745506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).