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

C8H13N3O3S — CID 136956739

IUPAC4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one
SMILESCC(CS(C)(=O)=O)Nc1cc(=O)[nH]cn1
InChIInChI=1S/C8H13N3O3S/c1-6(4-15(2,13)14)11-7-3-8(12)10-5-9-7/h3,5-6H,4H2,1-2H3,(H2,9,10,11,12)
InChIKeyWJFJSMMJRUAFGF-UHFFFAOYSA-N
MW231.28 g/mol
LogP-0.39
Rot. Bonds4

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

4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 136956739) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is 4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID136956739
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Name4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one
SMILESCC(CS(C)(=O)=O)Nc1cc(=O)[nH]cn1
InChIInChI=1S/C8H13N3O3S/c1-6(4-15(2,13)14)11-7-3-8(12)10-5-9-7/h3,5-6H,4H2,1-2H3,(H2,9,10,11,12)
InChIKeyWJFJSMMJRUAFGF-UHFFFAOYSA-N
XLogP-0.39
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one (CID 136956739) is 4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one is CC(CS(C)(=O)=O)Nc1cc(=O)[nH]cn1.
What is the InChIKey of 4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is WJFJSMMJRUAFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-6(4-15(2,13)14)11-7-3-8(12)10-5-9-7/h3,5-6H,4H2,1-2H3,(H2,9,10,11,12).
What are the key properties of 4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one?
4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 231.28 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136956739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).