5-iodo-3-(3-phenoxypropyl)pyrimidin-4-one

C13H13IN2O2 — CID 66310566

IUPAC5-iodo-3-(3-phenoxypropyl)pyrimidin-4-one
SMILESO=c1c(I)cncn1CCCOc1ccccc1
InChIInChI=1S/C13H13IN2O2/c14-12-9-15-10-16(13(12)17)7-4-8-18-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2
InChIKeyHULJGAQLKCQRNF-UHFFFAOYSA-N
MW356.16 g/mol
LogP2.32
Rot. Bonds5

About 5-iodo-3-(3-phenoxypropyl)pyrimidin-4-one

5-iodo-3-(3-phenoxypropyl)pyrimidin-4-one (PubChem CID 66310566) has the molecular formula C13H13IN2O2 and a molecular weight of 356.16 g/mol. Its IUPAC name is 5-iodo-3-(3-phenoxypropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-(3-phenoxypropyl)pyrimidin-4-one
PubChem CID66310566
Molecular FormulaC13H13IN2O2
Molecular Weight356.16 g/mol
Exact Mass356.00
IUPAC Name5-iodo-3-(3-phenoxypropyl)pyrimidin-4-one
SMILESO=c1c(I)cncn1CCCOc1ccccc1
InChIInChI=1S/C13H13IN2O2/c14-12-9-15-10-16(13(12)17)7-4-8-18-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2
InChIKeyHULJGAQLKCQRNF-UHFFFAOYSA-N
XLogP2.32
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-iodo-3-(3-phenoxypropyl)pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-(3-phenoxypropyl)pyrimidin-4-one?
The IUPAC name of 5-iodo-3-(3-phenoxypropyl)pyrimidin-4-one (CID 66310566) is 5-iodo-3-(3-phenoxypropyl)pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-(3-phenoxypropyl)pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-(3-phenoxypropyl)pyrimidin-4-one is O=c1c(I)cncn1CCCOc1ccccc1.
What is the InChIKey of 5-iodo-3-(3-phenoxypropyl)pyrimidin-4-one?
The InChIKey is HULJGAQLKCQRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O2/c14-12-9-15-10-16(13(12)17)7-4-8-18-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2.
What are the key properties of 5-iodo-3-(3-phenoxypropyl)pyrimidin-4-one?
5-iodo-3-(3-phenoxypropyl)pyrimidin-4-one has a molecular weight of 356.16 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-(3-phenoxypropyl)pyrimidin-4-one is sourced from PubChem (CID 66310566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).