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

C9H12IN3O2 — CID 114586542

IUPAC4-[3-(aminomethyl)cyclobutyl]oxy-5-iodo-1H-pyrimidin-6-one
SMILESNCC1CC(Oc2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C9H12IN3O2/c10-7-8(14)12-4-13-9(7)15-6-1-5(2-6)3-11/h4-6H,1-3,11H2,(H,12,13,14)
InChIKeyUCNWNBSODDJSME-UHFFFAOYSA-N
MW321.12 g/mol
LogP0.49
Rot. Bonds3

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

4-[3-(aminomethyl)cyclobutyl]oxy-5-iodo-1H-pyrimidin-6-one (PubChem CID 114586542) has the molecular formula C9H12IN3O2 and a molecular weight of 321.12 g/mol. Its IUPAC name is 4-[3-(aminomethyl)cyclobutyl]oxy-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-(aminomethyl)cyclobutyl]oxy-5-iodo-1H-pyrimidin-6-one
PubChem CID114586542
Molecular FormulaC9H12IN3O2
Molecular Weight321.12 g/mol
Exact Mass321.00
IUPAC Name4-[3-(aminomethyl)cyclobutyl]oxy-5-iodo-1H-pyrimidin-6-one
SMILESNCC1CC(Oc2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C9H12IN3O2/c10-7-8(14)12-4-13-9(7)15-6-1-5(2-6)3-11/h4-6H,1-3,11H2,(H,12,13,14)
InChIKeyUCNWNBSODDJSME-UHFFFAOYSA-N
XLogP0.49
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.12
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(aminomethyl)cyclobutyl]oxy-5-iodo-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 4-[3-(aminomethyl)cyclobutyl]oxy-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-(aminomethyl)cyclobutyl]oxy-5-iodo-1H-pyrimidin-6-one (CID 114586542) is 4-[3-(aminomethyl)cyclobutyl]oxy-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-(aminomethyl)cyclobutyl]oxy-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-(aminomethyl)cyclobutyl]oxy-5-iodo-1H-pyrimidin-6-one is NCC1CC(Oc2nc[nH]c(=O)c2I)C1.
What is the InChIKey of 4-[3-(aminomethyl)cyclobutyl]oxy-5-iodo-1H-pyrimidin-6-one?
The InChIKey is UCNWNBSODDJSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O2/c10-7-8(14)12-4-13-9(7)15-6-1-5(2-6)3-11/h4-6H,1-3,11H2,(H,12,13,14).
What are the key properties of 4-[3-(aminomethyl)cyclobutyl]oxy-5-iodo-1H-pyrimidin-6-one?
4-[3-(aminomethyl)cyclobutyl]oxy-5-iodo-1H-pyrimidin-6-one has a molecular weight of 321.12 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)cyclobutyl]oxy-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 114586542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).