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

C7H10IN3O2S — CID 136957234

IUPAC5-iodo-4-(2-methylsulfinylethylamino)-1H-pyrimidin-6-one
SMILESCS(=O)CCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C7H10IN3O2S/c1-14(13)3-2-9-6-5(8)7(12)11-4-10-6/h4H,2-3H2,1H3,(H2,9,10,11,12)
InChIKeyIFMXCVBVYZBCNC-UHFFFAOYSA-N
MW327.15 g/mol
LogP0.16
Rot. Bonds4

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

5-iodo-4-(2-methylsulfinylethylamino)-1H-pyrimidin-6-one (PubChem CID 136957234) has the molecular formula C7H10IN3O2S and a molecular weight of 327.15 g/mol. Its IUPAC name is 5-iodo-4-(2-methylsulfinylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(2-methylsulfinylethylamino)-1H-pyrimidin-6-one
PubChem CID136957234
Molecular FormulaC7H10IN3O2S
Molecular Weight327.15 g/mol
Exact Mass326.95
IUPAC Name5-iodo-4-(2-methylsulfinylethylamino)-1H-pyrimidin-6-one
SMILESCS(=O)CCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C7H10IN3O2S/c1-14(13)3-2-9-6-5(8)7(12)11-4-10-6/h4H,2-3H2,1H3,(H2,9,10,11,12)
InChIKeyIFMXCVBVYZBCNC-UHFFFAOYSA-N
XLogP0.16
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.15
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(2-methylsulfinylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(2-methylsulfinylethylamino)-1H-pyrimidin-6-one (CID 136957234) is 5-iodo-4-(2-methylsulfinylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(2-methylsulfinylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(2-methylsulfinylethylamino)-1H-pyrimidin-6-one is CS(=O)CCNc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-(2-methylsulfinylethylamino)-1H-pyrimidin-6-one?
The InChIKey is IFMXCVBVYZBCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10IN3O2S/c1-14(13)3-2-9-6-5(8)7(12)11-4-10-6/h4H,2-3H2,1H3,(H2,9,10,11,12).
What are the key properties of 5-iodo-4-(2-methylsulfinylethylamino)-1H-pyrimidin-6-one?
5-iodo-4-(2-methylsulfinylethylamino)-1H-pyrimidin-6-one has a molecular weight of 327.15 g/mol, XLogP of 0.16, 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-methylsulfinylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136957234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).