1-[[4-(5,6-dihydro-1,4,2-dioxazin-3-yl)-3-pyridinyl]sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea

C14H15N7O7S — CID 59562403

IUPAC1-[[4-(5,6-dihydro-1,4,2-dioxazin-3-yl)-3-pyridinyl]sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea
SMILESCOc1nc(NC(=O)NS(=O)(=O)c2cnccc2C2=NOCCO2)nc(OC)n1
InChIInChI=1S/C14H15N7O7S/c1-25-13-17-11(18-14(19-13)26-2)16-12(22)21-29(23,24)9-7-15-4-3-8(9)10-20-28-6-5-27-10/h3-4,7H,5-6H2,1-2H3,(H2,16,17,18,19,21,22)
InChIKeyLOBBKAHQEZQCEE-UHFFFAOYSA-N
MW425.38 g/mol
LogP-0.50
Rot. Bonds6

About 1-[[4-(5,6-dihydro-1,4,2-dioxazin-3-yl)-3-pyridinyl]sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea

1-[[4-(5,6-dihydro-1,4,2-dioxazin-3-yl)-3-pyridinyl]sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea (PubChem CID 59562403) has the molecular formula C14H15N7O7S and a molecular weight of 425.38 g/mol. Its IUPAC name is 1-[[4-(5,6-dihydro-1,4,2-dioxazin-3-yl)-3-pyridinyl]sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea.

Molecular Properties

Compound Name1-[[4-(5,6-dihydro-1,4,2-dioxazin-3-yl)-3-pyridinyl]sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea
PubChem CID59562403
Molecular FormulaC14H15N7O7S
Molecular Weight425.38 g/mol
Exact Mass425.08
IUPAC Name1-[[4-(5,6-dihydro-1,4,2-dioxazin-3-yl)-3-pyridinyl]sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea
SMILESCOc1nc(NC(=O)NS(=O)(=O)c2cnccc2C2=NOCCO2)nc(OC)n1
InChIInChI=1S/C14H15N7O7S/c1-25-13-17-11(18-14(19-13)26-2)16-12(22)21-29(23,24)9-7-15-4-3-8(9)10-20-28-6-5-27-10/h3-4,7H,5-6H2,1-2H3,(H2,16,17,18,19,21,22)
InChIKeyLOBBKAHQEZQCEE-UHFFFAOYSA-N
XLogP-0.50
TPSA176.11 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.38
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(5,6-dihydro-1,4,2-dioxazin-3-yl)-3-pyridinyl]sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea?
The IUPAC name of 1-[[4-(5,6-dihydro-1,4,2-dioxazin-3-yl)-3-pyridinyl]sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea (CID 59562403) is 1-[[4-(5,6-dihydro-1,4,2-dioxazin-3-yl)-3-pyridinyl]sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea.
What is the SMILES notation for 1-[[4-(5,6-dihydro-1,4,2-dioxazin-3-yl)-3-pyridinyl]sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea?
The canonical SMILES for 1-[[4-(5,6-dihydro-1,4,2-dioxazin-3-yl)-3-pyridinyl]sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea is COc1nc(NC(=O)NS(=O)(=O)c2cnccc2C2=NOCCO2)nc(OC)n1.
What is the InChIKey of 1-[[4-(5,6-dihydro-1,4,2-dioxazin-3-yl)-3-pyridinyl]sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea?
The InChIKey is LOBBKAHQEZQCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7O7S/c1-25-13-17-11(18-14(19-13)26-2)16-12(22)21-29(23,24)9-7-15-4-3-8(9)10-20-28-6-5-27-10/h3-4,7H,5-6H2,1-2H3,(H2,16,17,18,19,21,22).
What are the key properties of 1-[[4-(5,6-dihydro-1,4,2-dioxazin-3-yl)-3-pyridinyl]sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea?
1-[[4-(5,6-dihydro-1,4,2-dioxazin-3-yl)-3-pyridinyl]sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea has a molecular weight of 425.38 g/mol, XLogP of -0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5,6-dihydro-1,4,2-dioxazin-3-yl)-3-pyridinyl]sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea is sourced from PubChem (CID 59562403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).