2-methyl-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one

C8H13N3O3S — CID 136956191

IUPAC2-methyl-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one
SMILESCc1nc(NCCS(C)(=O)=O)cc(=O)[nH]1
InChIInChI=1S/C8H13N3O3S/c1-6-10-7(5-8(12)11-6)9-3-4-15(2,13)14/h5H,3-4H2,1-2H3,(H2,9,10,11,12)
InChIKeyYSLFCRDYINCXBO-UHFFFAOYSA-N
MW231.28 g/mol
LogP-0.47
Rot. Bonds4

About 2-methyl-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one

2-methyl-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one (PubChem CID 136956191) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is 2-methyl-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one
PubChem CID136956191
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Name2-methyl-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one
SMILESCc1nc(NCCS(C)(=O)=O)cc(=O)[nH]1
InChIInChI=1S/C8H13N3O3S/c1-6-10-7(5-8(12)11-6)9-3-4-15(2,13)14/h5H,3-4H2,1-2H3,(H2,9,10,11,12)
InChIKeyYSLFCRDYINCXBO-UHFFFAOYSA-N
XLogP-0.47
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 ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one (CID 136956191) is 2-methyl-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one is Cc1nc(NCCS(C)(=O)=O)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one?
The InChIKey is YSLFCRDYINCXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-6-10-7(5-8(12)11-6)9-3-4-15(2,13)14/h5H,3-4H2,1-2H3,(H2,9,10,11,12).
What are the key properties of 2-methyl-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one?
2-methyl-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one has a molecular weight of 231.28 g/mol, XLogP of -0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136956191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).