5-iodo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one

C10H14IN3O2 — CID 114586561

IUPAC5-iodo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one
SMILESCNCC1CC(Oc2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C10H14IN3O2/c1-12-4-6-2-7(3-6)16-10-8(11)9(15)13-5-14-10/h5-7,12H,2-4H2,1H3,(H,13,14,15)
InChIKeyJXVGJBDPWNFPMI-UHFFFAOYSA-N
MW335.15 g/mol
LogP0.75
Rot. Bonds4

About 5-iodo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one

5-iodo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one (PubChem CID 114586561) has the molecular formula C10H14IN3O2 and a molecular weight of 335.15 g/mol. Its IUPAC name is 5-iodo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one
PubChem CID114586561
Molecular FormulaC10H14IN3O2
Molecular Weight335.15 g/mol
Exact Mass335.01
IUPAC Name5-iodo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one
SMILESCNCC1CC(Oc2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C10H14IN3O2/c1-12-4-6-2-7(3-6)16-10-8(11)9(15)13-5-14-10/h5-7,12H,2-4H2,1H3,(H,13,14,15)
InChIKeyJXVGJBDPWNFPMI-UHFFFAOYSA-N
XLogP0.75
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-iodo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-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-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one (CID 114586561) is 5-iodo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one is CNCC1CC(Oc2nc[nH]c(=O)c2I)C1.
What is the InChIKey of 5-iodo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one?
The InChIKey is JXVGJBDPWNFPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN3O2/c1-12-4-6-2-7(3-6)16-10-8(11)9(15)13-5-14-10/h5-7,12H,2-4H2,1H3,(H,13,14,15).
What are the key properties of 5-iodo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one?
5-iodo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one has a molecular weight of 335.15 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[3-(methylaminomethyl)cyclobutyl]oxy-1H-pyrimidin-6-one is sourced from PubChem (CID 114586561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).