1-[[3-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-2-pyridinyl]sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea

C15H16N6O6S2 — CID 51030996

About 1-[[3-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-2-pyridinyl]sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea

1-[[3-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-2-pyridinyl]sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea (PubChem CID 51030996) has the molecular formula C15H16N6O6S2 and a molecular weight of 440.46 g/mol. Its IUPAC name is 1-[[3-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-2-pyridinyl]sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea.

Molecular Properties

• Compound Name: 1-[[3-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-2-pyridinyl]sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea
• PubChem CID: 51030996
• Molecular Formula: C15H16N6O6S2
• Molecular Weight: 440.46 g/mol
• Exact Mass: 440.06
• IUPAC Name: 1-[[3-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-2-pyridinyl]sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea
• SMILES: COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C2=NOCCS2)n1
• InChI: InChI=1S/C15H16N6O6S2/c1-25-10-8-11(26-2)18-14(17-10)19-15(22)21-29(23,24)13-9(4-3-5-16-13)12-20-27-6-7-28-12/h3-5,8H,6-7H2,1-2H3,(H2,17,18,19,21,22)
• InChIKey: SYUYTXHEPXXVAH-UHFFFAOYSA-N
• XLogP: 0.82
• TPSA: 153.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.46
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-2-pyridinyl]sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea?

The IUPAC name of 1-[[3-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-2-pyridinyl]sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea (CID 51030996) is 1-[[3-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-2-pyridinyl]sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea.

What is the SMILES notation for 1-[[3-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-2-pyridinyl]sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea?

The canonical SMILES for 1-[[3-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-2-pyridinyl]sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea is COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C2=NOCCS2)n1.

What is the InChIKey of 1-[[3-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-2-pyridinyl]sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea?

The InChIKey is SYUYTXHEPXXVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O6S2/c1-25-10-8-11(26-2)18-14(17-10)19-15(22)21-29(23,24)13-9(4-3-5-16-13)12-20-27-6-7-28-12/h3-5,8H,6-7H2,1-2H3,(H2,17,18,19,21,22).

What are the key properties of 1-[[3-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-2-pyridinyl]sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea?

1-[[3-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-2-pyridinyl]sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea has a molecular weight of 440.46 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-2-pyridinyl]sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea is sourced from PubChem (CID 51030996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).