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

C8H12IN3O3S — CID 136956736

IUPAC5-iodo-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one
SMILESCC(CS(C)(=O)=O)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H12IN3O3S/c1-5(3-16(2,14)15)12-7-6(9)8(13)11-4-10-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyHXSZUEWINNHFQD-UHFFFAOYSA-N
MW357.17 g/mol
LogP0.22
Rot. Bonds4

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

5-iodo-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 136956736) has the molecular formula C8H12IN3O3S and a molecular weight of 357.17 g/mol. Its IUPAC name is 5-iodo-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID136956736
Molecular FormulaC8H12IN3O3S
Molecular Weight357.17 g/mol
Exact Mass356.96
IUPAC Name5-iodo-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one
SMILESCC(CS(C)(=O)=O)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H12IN3O3S/c1-5(3-16(2,14)15)12-7-6(9)8(13)11-4-10-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyHXSZUEWINNHFQD-UHFFFAOYSA-N
XLogP0.22
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.17
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one (CID 136956736) is 5-iodo-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one is CC(CS(C)(=O)=O)Nc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is HXSZUEWINNHFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12IN3O3S/c1-5(3-16(2,14)15)12-7-6(9)8(13)11-4-10-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 5-iodo-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one?
5-iodo-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 357.17 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136956736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).