1-(4,6-dimethylpyrimidin-2-yl)-3-[[6-hydroxy-4-(2H-oxet-3-yl)-7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl]sulfonyl]urea

C17H14N4O6S — CID 142064053

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-3-[[6-hydroxy-4-(2H-oxet-3-yl)-7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl]sulfonyl]urea
SMILESCc1cc(C)nc(NC(=O)NS(=O)(=O)c2cc(C3=COC3)c3c(O)c2C3=O)n1
InChIInChI=1S/C17H14N4O6S/c1-7-3-8(2)19-16(18-7)20-17(24)21-28(25,26)11-4-10(9-5-27-6-9)12-14(22)13(11)15(12)23/h3-5,22H,6H2,1-2H3,(H2,18,19,20,21,24)
InChIKeyPFSVDJAYLJVTDK-UHFFFAOYSA-N
MW402.39 g/mol
LogP1.22
Rot. Bonds4

About 1-(4,6-dimethylpyrimidin-2-yl)-3-[[6-hydroxy-4-(2H-oxet-3-yl)-7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl]sulfonyl]urea

1-(4,6-dimethylpyrimidin-2-yl)-3-[[6-hydroxy-4-(2H-oxet-3-yl)-7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl]sulfonyl]urea (PubChem CID 142064053) has the molecular formula C17H14N4O6S and a molecular weight of 402.39 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-3-[[6-hydroxy-4-(2H-oxet-3-yl)-7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl]sulfonyl]urea.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-3-[[6-hydroxy-4-(2H-oxet-3-yl)-7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl]sulfonyl]urea
PubChem CID142064053
Molecular FormulaC17H14N4O6S
Molecular Weight402.39 g/mol
Exact Mass402.06
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-3-[[6-hydroxy-4-(2H-oxet-3-yl)-7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl]sulfonyl]urea
SMILESCc1cc(C)nc(NC(=O)NS(=O)(=O)c2cc(C3=COC3)c3c(O)c2C3=O)n1
InChIInChI=1S/C17H14N4O6S/c1-7-3-8(2)19-16(18-7)20-17(24)21-28(25,26)11-4-10(9-5-27-6-9)12-14(22)13(11)15(12)23/h3-5,22H,6H2,1-2H3,(H2,18,19,20,21,24)
InChIKeyPFSVDJAYLJVTDK-UHFFFAOYSA-N
XLogP1.22
TPSA147.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-(4,6-dimethylpyrimidin-2-yl)-3-[[6-hydroxy-4-(2H-oxet-3-yl)-7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl]sulfonyl]urea with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-[[6-hydroxy-4-(2H-oxet-3-yl)-7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl]sulfonyl]urea?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-[[6-hydroxy-4-(2H-oxet-3-yl)-7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl]sulfonyl]urea (CID 142064053) is 1-(4,6-dimethylpyrimidin-2-yl)-3-[[6-hydroxy-4-(2H-oxet-3-yl)-7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl]sulfonyl]urea.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-3-[[6-hydroxy-4-(2H-oxet-3-yl)-7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl]sulfonyl]urea?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-3-[[6-hydroxy-4-(2H-oxet-3-yl)-7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl]sulfonyl]urea is Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2cc(C3=COC3)c3c(O)c2C3=O)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-3-[[6-hydroxy-4-(2H-oxet-3-yl)-7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl]sulfonyl]urea?
The InChIKey is PFSVDJAYLJVTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O6S/c1-7-3-8(2)19-16(18-7)20-17(24)21-28(25,26)11-4-10(9-5-27-6-9)12-14(22)13(11)15(12)23/h3-5,22H,6H2,1-2H3,(H2,18,19,20,21,24).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-3-[[6-hydroxy-4-(2H-oxet-3-yl)-7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl]sulfonyl]urea?
1-(4,6-dimethylpyrimidin-2-yl)-3-[[6-hydroxy-4-(2H-oxet-3-yl)-7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl]sulfonyl]urea has a molecular weight of 402.39 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-3-[[6-hydroxy-4-(2H-oxet-3-yl)-7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl]sulfonyl]urea is sourced from PubChem (CID 142064053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).