lithium [3-(5,6-dihydro-1,4,2-dioxazin-3-yl)-2-pyridinyl]sulfonyl-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]azanide

C15H15LiN6O7S — CID 86649663

About lithium [3-(5,6-dihydro-1,4,2-dioxazin-3-yl)-2-pyridinyl]sulfonyl-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]azanide

lithium [3-(5,6-dihydro-1,4,2-dioxazin-3-yl)-2-pyridinyl]sulfonyl-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]azanide (PubChem CID 86649663) has the molecular formula C15H15LiN6O7S and a molecular weight of 430.33 g/mol. Its IUPAC name is lithium [3-(5,6-dihydro-1,4,2-dioxazin-3-yl)-2-pyridinyl]sulfonyl-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]azanide.

Molecular Properties

• Compound Name: lithium [3-(5,6-dihydro-1,4,2-dioxazin-3-yl)-2-pyridinyl]sulfonyl-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]azanide
• PubChem CID: 86649663
• Molecular Formula: C15H15LiN6O7S
• Molecular Weight: 430.33 g/mol
• Exact Mass: 430.09
• IUPAC Name: lithium [3-(5,6-dihydro-1,4,2-dioxazin-3-yl)-2-pyridinyl]sulfonyl-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]azanide
• SMILES: COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2ncccc2C2=NOCCO2)n1.[Li+]
• InChI: InChI=1S/C15H16N6O7S.Li/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)12-20-28-7-6-27-12;/h3-5,8H,6-7H2,1-2H3,(H2,17,18,19,21,22);/q;+1/p-1
• InChIKey: ANCMVYRBCSABJI-UHFFFAOYSA-M
• XLogP: -2.10
• TPSA: 165.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.33
LogP ≤ 5	-2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of lithium [3-(5,6-dihydro-1,4,2-dioxazin-3-yl)-2-pyridinyl]sulfonyl-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]azanide (CID 86649663) is lithium [3-(5,6-dihydro-1,4,2-dioxazin-3-yl)-2-pyridinyl]sulfonyl-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]azanide.

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

The canonical SMILES for lithium [3-(5,6-dihydro-1,4,2-dioxazin-3-yl)-2-pyridinyl]sulfonyl-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]azanide is COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2ncccc2C2=NOCCO2)n1.[Li+].

What is the InChIKey of lithium [3-(5,6-dihydro-1,4,2-dioxazin-3-yl)-2-pyridinyl]sulfonyl-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]azanide?

The InChIKey is ANCMVYRBCSABJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16N6O7S.Li/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)12-20-28-7-6-27-12;/h3-5,8H,6-7H2,1-2H3,(H2,17,18,19,21,22);/q;+1/p-1.

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

lithium [3-(5,6-dihydro-1,4,2-dioxazin-3-yl)-2-pyridinyl]sulfonyl-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]azanide has a molecular weight of 430.33 g/mol, XLogP of -2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for lithium [3-(5,6-dihydro-1,4,2-dioxazin-3-yl)-2-pyridinyl]sulfonyl-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]azanide is sourced from PubChem (CID 86649663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).