5-iodo-3-(3-methoxy-2-oxopropyl)-2-methylpyrimidin-4-one

C9H11IN2O3 — CID 107507817

IUPAC5-iodo-3-(3-methoxy-2-oxopropyl)-2-methylpyrimidin-4-one
SMILESCOCC(=O)Cn1c(C)ncc(I)c1=O
InChIInChI=1S/C9H11IN2O3/c1-6-11-3-8(10)9(14)12(6)4-7(13)5-15-2/h3H,4-5H2,1-2H3
InChIKeyQODIEAVZYGMCDC-UHFFFAOYSA-N
MW322.10 g/mol
LogP0.37
Rot. Bonds4

About 5-iodo-3-(3-methoxy-2-oxopropyl)-2-methylpyrimidin-4-one

5-iodo-3-(3-methoxy-2-oxopropyl)-2-methylpyrimidin-4-one (PubChem CID 107507817) has the molecular formula C9H11IN2O3 and a molecular weight of 322.10 g/mol. Its IUPAC name is 5-iodo-3-(3-methoxy-2-oxopropyl)-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-(3-methoxy-2-oxopropyl)-2-methylpyrimidin-4-one
PubChem CID107507817
Molecular FormulaC9H11IN2O3
Molecular Weight322.10 g/mol
Exact Mass321.98
IUPAC Name5-iodo-3-(3-methoxy-2-oxopropyl)-2-methylpyrimidin-4-one
SMILESCOCC(=O)Cn1c(C)ncc(I)c1=O
InChIInChI=1S/C9H11IN2O3/c1-6-11-3-8(10)9(14)12(6)4-7(13)5-15-2/h3H,4-5H2,1-2H3
InChIKeyQODIEAVZYGMCDC-UHFFFAOYSA-N
XLogP0.37
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.10
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-(3-methoxy-2-oxopropyl)-2-methylpyrimidin-4-one?
The IUPAC name of 5-iodo-3-(3-methoxy-2-oxopropyl)-2-methylpyrimidin-4-one (CID 107507817) is 5-iodo-3-(3-methoxy-2-oxopropyl)-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-(3-methoxy-2-oxopropyl)-2-methylpyrimidin-4-one?
The canonical SMILES for 5-iodo-3-(3-methoxy-2-oxopropyl)-2-methylpyrimidin-4-one is COCC(=O)Cn1c(C)ncc(I)c1=O.
What is the InChIKey of 5-iodo-3-(3-methoxy-2-oxopropyl)-2-methylpyrimidin-4-one?
The InChIKey is QODIEAVZYGMCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O3/c1-6-11-3-8(10)9(14)12(6)4-7(13)5-15-2/h3H,4-5H2,1-2H3.
What are the key properties of 5-iodo-3-(3-methoxy-2-oxopropyl)-2-methylpyrimidin-4-one?
5-iodo-3-(3-methoxy-2-oxopropyl)-2-methylpyrimidin-4-one has a molecular weight of 322.10 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-(3-methoxy-2-oxopropyl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 107507817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).