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

C8H12IN3O2S — CID 136957212

IUPAC5-iodo-4-(2-methylsulfinylpropylamino)-1H-pyrimidin-6-one
SMILESCC(CNc1nc[nH]c(=O)c1I)S(C)=O
InChIInChI=1S/C8H12IN3O2S/c1-5(15(2)14)3-10-7-6(9)8(13)12-4-11-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyYXHFWGMZMOKBCS-UHFFFAOYSA-N
MW341.17 g/mol
LogP0.55
Rot. Bonds4

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

5-iodo-4-(2-methylsulfinylpropylamino)-1H-pyrimidin-6-one (PubChem CID 136957212) has the molecular formula C8H12IN3O2S and a molecular weight of 341.17 g/mol. Its IUPAC name is 5-iodo-4-(2-methylsulfinylpropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(2-methylsulfinylpropylamino)-1H-pyrimidin-6-one
PubChem CID136957212
Molecular FormulaC8H12IN3O2S
Molecular Weight341.17 g/mol
Exact Mass340.97
IUPAC Name5-iodo-4-(2-methylsulfinylpropylamino)-1H-pyrimidin-6-one
SMILESCC(CNc1nc[nH]c(=O)c1I)S(C)=O
InChIInChI=1S/C8H12IN3O2S/c1-5(15(2)14)3-10-7-6(9)8(13)12-4-11-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyYXHFWGMZMOKBCS-UHFFFAOYSA-N
XLogP0.55
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(butylamino)-5-methylsulfanyl-1H-pyrimidin-6-one
CID 173528036
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
N-[3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide
CID 136689233
5-iodo-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
CID 136723621
4-(2-ethylsulfonylethylamino)-5-iodo-1H-pyrimidin-6-one
CID 136750486
4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one
CID 136750488
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-ynylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842331
5-iodo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one
CID 136896824

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(2-methylsulfinylpropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(2-methylsulfinylpropylamino)-1H-pyrimidin-6-one (CID 136957212) is 5-iodo-4-(2-methylsulfinylpropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(2-methylsulfinylpropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(2-methylsulfinylpropylamino)-1H-pyrimidin-6-one is CC(CNc1nc[nH]c(=O)c1I)S(C)=O.
What is the InChIKey of 5-iodo-4-(2-methylsulfinylpropylamino)-1H-pyrimidin-6-one?
The InChIKey is YXHFWGMZMOKBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12IN3O2S/c1-5(15(2)14)3-10-7-6(9)8(13)12-4-11-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 5-iodo-4-(2-methylsulfinylpropylamino)-1H-pyrimidin-6-one?
5-iodo-4-(2-methylsulfinylpropylamino)-1H-pyrimidin-6-one has a molecular weight of 341.17 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(2-methylsulfinylpropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136957212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).