5-methoxy-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one

C8H13N3O4S — CID 136974230

IUPAC5-methoxy-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one
SMILESCOc1c(NCCS(C)(=O)=O)nc[nH]c1=O
InChIInChI=1S/C8H13N3O4S/c1-15-6-7(10-5-11-8(6)12)9-3-4-16(2,13)14/h5H,3-4H2,1-2H3,(H2,9,10,11,12)
InChIKeyPGPFSGXEBYLYKO-UHFFFAOYSA-N
MW247.28 g/mol
LogP-0.76
Rot. Bonds5

About 5-methoxy-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one

5-methoxy-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one (PubChem CID 136974230) has the molecular formula C8H13N3O4S and a molecular weight of 247.28 g/mol. Its IUPAC name is 5-methoxy-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one
PubChem CID136974230
Molecular FormulaC8H13N3O4S
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name5-methoxy-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one
SMILESCOc1c(NCCS(C)(=O)=O)nc[nH]c1=O
InChIInChI=1S/C8H13N3O4S/c1-15-6-7(10-5-11-8(6)12)9-3-4-16(2,13)14/h5H,3-4H2,1-2H3,(H2,9,10,11,12)
InChIKeyPGPFSGXEBYLYKO-UHFFFAOYSA-N
XLogP-0.76
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one (CID 136974230) is 5-methoxy-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one is COc1c(NCCS(C)(=O)=O)nc[nH]c1=O.
What is the InChIKey of 5-methoxy-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one?
The InChIKey is PGPFSGXEBYLYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4S/c1-15-6-7(10-5-11-8(6)12)9-3-4-16(2,13)14/h5H,3-4H2,1-2H3,(H2,9,10,11,12).
What are the key properties of 5-methoxy-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one?
5-methoxy-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one has a molecular weight of 247.28 g/mol, XLogP of -0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136974230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).