4-(2-ethylsulfinylethylamino)-5-iodo-1H-pyrimidin-6-one

C8H12IN3O2S — CID 136957262

IUPAC4-(2-ethylsulfinylethylamino)-5-iodo-1H-pyrimidin-6-one
SMILESCCS(=O)CCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H12IN3O2S/c1-2-15(14)4-3-10-7-6(9)8(13)12-5-11-7/h5H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyGWNVHWLAYQWFJD-UHFFFAOYSA-N
MW341.17 g/mol
LogP0.56
Rot. Bonds5

About 4-(2-ethylsulfinylethylamino)-5-iodo-1H-pyrimidin-6-one

4-(2-ethylsulfinylethylamino)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136957262) has the molecular formula C8H12IN3O2S and a molecular weight of 341.17 g/mol. Its IUPAC name is 4-(2-ethylsulfinylethylamino)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-ethylsulfinylethylamino)-5-iodo-1H-pyrimidin-6-one
PubChem CID136957262
Molecular FormulaC8H12IN3O2S
Molecular Weight341.17 g/mol
Exact Mass340.97
IUPAC Name4-(2-ethylsulfinylethylamino)-5-iodo-1H-pyrimidin-6-one
SMILESCCS(=O)CCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H12IN3O2S/c1-2-15(14)4-3-10-7-6(9)8(13)12-5-11-7/h5H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyGWNVHWLAYQWFJD-UHFFFAOYSA-N
XLogP0.56
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-ethylsulfinylethylamino)-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

Related Compounds

5-iodo-4-(2-methylsulfonylethylsulfanyl)-1H-pyrimidin-6-one
CID 114791251
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-N-methylacetamide
CID 133618015
5-chloro-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one
CID 136750485
4-(2-ethylsulfonylethylamino)-5-iodo-1H-pyrimidin-6-one
CID 136750486
4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one
CID 136750488
5-bromo-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one
CID 136750489
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylethanesulfonamide
CID 136757539
N-ethyl-2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]ethanesulfonamide
CID 136757563
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide
CID 136784801
5-iodo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842320
5-iodo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842331
4-[(1,1-dioxothiolan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136955977

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylsulfinylethylamino)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-ethylsulfinylethylamino)-5-iodo-1H-pyrimidin-6-one (CID 136957262) is 4-(2-ethylsulfinylethylamino)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-ethylsulfinylethylamino)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-ethylsulfinylethylamino)-5-iodo-1H-pyrimidin-6-one is CCS(=O)CCNc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-(2-ethylsulfinylethylamino)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is GWNVHWLAYQWFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12IN3O2S/c1-2-15(14)4-3-10-7-6(9)8(13)12-5-11-7/h5H,2-4H2,1H3,(H2,10,11,12,13).
What are the key properties of 4-(2-ethylsulfinylethylamino)-5-iodo-1H-pyrimidin-6-one?
4-(2-ethylsulfinylethylamino)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 341.17 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylsulfinylethylamino)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136957262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).