5-iodo-4-octan-2-yloxy-1H-pyrimidin-6-one

C12H19IN2O2 — CID 114676160

IUPAC5-iodo-4-octan-2-yloxy-1H-pyrimidin-6-one
SMILESCCCCCCC(C)Oc1nc[nH]c(=O)c1I
InChIInChI=1S/C12H19IN2O2/c1-3-4-5-6-7-9(2)17-12-10(13)11(16)14-8-15-12/h8-9H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyXMMFAHIRVNLYSR-UHFFFAOYSA-N
MW350.20 g/mol
LogP3.11
Rot. Bonds7

About 5-iodo-4-octan-2-yloxy-1H-pyrimidin-6-one

5-iodo-4-octan-2-yloxy-1H-pyrimidin-6-one (PubChem CID 114676160) has the molecular formula C12H19IN2O2 and a molecular weight of 350.20 g/mol. Its IUPAC name is 5-iodo-4-octan-2-yloxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-octan-2-yloxy-1H-pyrimidin-6-one
PubChem CID114676160
Molecular FormulaC12H19IN2O2
Molecular Weight350.20 g/mol
Exact Mass350.05
IUPAC Name5-iodo-4-octan-2-yloxy-1H-pyrimidin-6-one
SMILESCCCCCCC(C)Oc1nc[nH]c(=O)c1I
InChIInChI=1S/C12H19IN2O2/c1-3-4-5-6-7-9(2)17-12-10(13)11(16)14-8-15-12/h8-9H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyXMMFAHIRVNLYSR-UHFFFAOYSA-N
XLogP3.11
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-iodo-4-octan-2-yloxy-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-octan-2-yloxy-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-octan-2-yloxy-1H-pyrimidin-6-one (CID 114676160) is 5-iodo-4-octan-2-yloxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-octan-2-yloxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-octan-2-yloxy-1H-pyrimidin-6-one is CCCCCCC(C)Oc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-octan-2-yloxy-1H-pyrimidin-6-one?
The InChIKey is XMMFAHIRVNLYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN2O2/c1-3-4-5-6-7-9(2)17-12-10(13)11(16)14-8-15-12/h8-9H,3-7H2,1-2H3,(H,14,15,16).
What are the key properties of 5-iodo-4-octan-2-yloxy-1H-pyrimidin-6-one?
5-iodo-4-octan-2-yloxy-1H-pyrimidin-6-one has a molecular weight of 350.20 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-octan-2-yloxy-1H-pyrimidin-6-one is sourced from PubChem (CID 114676160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).