5-iodo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one

C9H14IN3O2 — CID 114586388

IUPAC5-iodo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one
SMILESCC(C)NCCOc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O2/c1-6(2)11-3-4-15-9-7(10)8(14)12-5-13-9/h5-6,11H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyKCEPNFSIPSIMIH-UHFFFAOYSA-N
MW323.13 g/mol
LogP0.75
Rot. Bonds5

About 5-iodo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one

5-iodo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one (PubChem CID 114586388) has the molecular formula C9H14IN3O2 and a molecular weight of 323.13 g/mol. Its IUPAC name is 5-iodo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one
PubChem CID114586388
Molecular FormulaC9H14IN3O2
Molecular Weight323.13 g/mol
Exact Mass323.01
IUPAC Name5-iodo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one
SMILESCC(C)NCCOc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O2/c1-6(2)11-3-4-15-9-7(10)8(14)12-5-13-9/h5-6,11H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyKCEPNFSIPSIMIH-UHFFFAOYSA-N
XLogP0.75
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 50.75
H-Bond Donors ≤ 52
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-4-[2-(propan-2-ylamino)ethoxy]-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-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one (CID 114586388) is 5-iodo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one is CC(C)NCCOc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one?
The InChIKey is KCEPNFSIPSIMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3O2/c1-6(2)11-3-4-15-9-7(10)8(14)12-5-13-9/h5-6,11H,3-4H2,1-2H3,(H,12,13,14).
What are the key properties of 5-iodo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one?
5-iodo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one has a molecular weight of 323.13 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one is sourced from PubChem (CID 114586388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).