5-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one

C9H12BrN3O3S2 — CID 136990177

IUPAC5-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one
SMILESCS(=O)(=O)C1CSCCN1c1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H12BrN3O3S2/c1-18(15,16)6-4-17-3-2-13(6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14)
InChIKeyGGDWWMFYPOUXDF-UHFFFAOYSA-N
MW354.25 g/mol
LogP0.46
Rot. Bonds2

About 5-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one

5-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one (PubChem CID 136990177) has the molecular formula C9H12BrN3O3S2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 5-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one
PubChem CID136990177
Molecular FormulaC9H12BrN3O3S2
Molecular Weight354.25 g/mol
Exact Mass352.95
IUPAC Name5-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one
SMILESCS(=O)(=O)C1CSCCN1c1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H12BrN3O3S2/c1-18(15,16)6-4-17-3-2-13(6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14)
InChIKeyGGDWWMFYPOUXDF-UHFFFAOYSA-N
XLogP0.46
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one (CID 136990177) is 5-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one is CS(=O)(=O)C1CSCCN1c1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one?
The InChIKey is GGDWWMFYPOUXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O3S2/c1-18(15,16)6-4-17-3-2-13(6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14).
What are the key properties of 5-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one?
5-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one has a molecular weight of 354.25 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136990177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).