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

C9H14IN3O2S — CID 136957300

IUPAC5-iodo-4-(4-methylsulfinylbutan-2-ylamino)-1H-pyrimidin-6-one
SMILESCC(CCS(C)=O)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O2S/c1-6(3-4-16(2)15)13-8-7(10)9(14)12-5-11-8/h5-6H,3-4H2,1-2H3,(H2,11,12,13,14)
InChIKeyAAGPFWGTQLSQFP-UHFFFAOYSA-N
MW355.20 g/mol
LogP0.94
Rot. Bonds5

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

5-iodo-4-(4-methylsulfinylbutan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 136957300) has the molecular formula C9H14IN3O2S and a molecular weight of 355.20 g/mol. Its IUPAC name is 5-iodo-4-(4-methylsulfinylbutan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(4-methylsulfinylbutan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID136957300
Molecular FormulaC9H14IN3O2S
Molecular Weight355.20 g/mol
Exact Mass354.99
IUPAC Name5-iodo-4-(4-methylsulfinylbutan-2-ylamino)-1H-pyrimidin-6-one
SMILESCC(CCS(C)=O)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O2S/c1-6(3-4-16(2)15)13-8-7(10)9(14)12-5-11-8/h5-6H,3-4H2,1-2H3,(H2,11,12,13,14)
InChIKeyAAGPFWGTQLSQFP-UHFFFAOYSA-N
XLogP0.94
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 50.94
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

5-iodo-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726595
4-(2-ethylsulfonylethylamino)-5-iodo-1H-pyrimidin-6-one
CID 136750486
N-ethyl-2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]ethanesulfonamide
CID 136757563
5-iodo-4-[(3-methylsulfanylcyclopentyl)amino]-1H-pyrimidin-6-one
CID 136778330
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide
CID 136784801
5-iodo-4-[(2-methylsulfanylcyclopentyl)amino]-1H-pyrimidin-6-one
CID 136811836
5-iodo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
CID 136865942
5-iodo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one
CID 136896824
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136901139
4-[(1,1-dioxothiolan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136955977
5-iodo-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one
CID 136956236
4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one
CID 136956239

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(4-methylsulfinylbutan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(4-methylsulfinylbutan-2-ylamino)-1H-pyrimidin-6-one (CID 136957300) is 5-iodo-4-(4-methylsulfinylbutan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(4-methylsulfinylbutan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(4-methylsulfinylbutan-2-ylamino)-1H-pyrimidin-6-one is CC(CCS(C)=O)Nc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-(4-methylsulfinylbutan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is AAGPFWGTQLSQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3O2S/c1-6(3-4-16(2)15)13-8-7(10)9(14)12-5-11-8/h5-6H,3-4H2,1-2H3,(H2,11,12,13,14).
What are the key properties of 5-iodo-4-(4-methylsulfinylbutan-2-ylamino)-1H-pyrimidin-6-one?
5-iodo-4-(4-methylsulfinylbutan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 355.20 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(4-methylsulfinylbutan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136957300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).