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

C8H9IN2O3 — CID 107507815

IUPAC5-iodo-3-(3-methoxy-2-oxopropyl)pyrimidin-4-one
SMILESCOCC(=O)Cn1cncc(I)c1=O
InChIInChI=1S/C8H9IN2O3/c1-14-4-6(12)3-11-5-10-2-7(9)8(11)13/h2,5H,3-4H2,1H3
InChIKeyBDABOMXVFPNQRP-UHFFFAOYSA-N
MW308.07 g/mol
LogP0.06
Rot. Bonds4

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

5-iodo-3-(3-methoxy-2-oxopropyl)pyrimidin-4-one (PubChem CID 107507815) has the molecular formula C8H9IN2O3 and a molecular weight of 308.07 g/mol. Its IUPAC name is 5-iodo-3-(3-methoxy-2-oxopropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-(3-methoxy-2-oxopropyl)pyrimidin-4-one
PubChem CID107507815
Molecular FormulaC8H9IN2O3
Molecular Weight308.07 g/mol
Exact Mass307.97
IUPAC Name5-iodo-3-(3-methoxy-2-oxopropyl)pyrimidin-4-one
SMILESCOCC(=O)Cn1cncc(I)c1=O
InChIInChI=1S/C8H9IN2O3/c1-14-4-6(12)3-11-5-10-2-7(9)8(11)13/h2,5H,3-4H2,1H3
InChIKeyBDABOMXVFPNQRP-UHFFFAOYSA-N
XLogP0.06
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.07
LogP ≤ 50.06
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)pyrimidin-4-one?
The IUPAC name of 5-iodo-3-(3-methoxy-2-oxopropyl)pyrimidin-4-one (CID 107507815) is 5-iodo-3-(3-methoxy-2-oxopropyl)pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-(3-methoxy-2-oxopropyl)pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-(3-methoxy-2-oxopropyl)pyrimidin-4-one is COCC(=O)Cn1cncc(I)c1=O.
What is the InChIKey of 5-iodo-3-(3-methoxy-2-oxopropyl)pyrimidin-4-one?
The InChIKey is BDABOMXVFPNQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2O3/c1-14-4-6(12)3-11-5-10-2-7(9)8(11)13/h2,5H,3-4H2,1H3.
What are the key properties of 5-iodo-3-(3-methoxy-2-oxopropyl)pyrimidin-4-one?
5-iodo-3-(3-methoxy-2-oxopropyl)pyrimidin-4-one has a molecular weight of 308.07 g/mol, XLogP of 0.06, 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)pyrimidin-4-one is sourced from PubChem (CID 107507815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).