sodium;hydride;methyl 3-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-1-methylpyrrole-2-carboxylate

C14H20N7NaO6S — CID 173335728

IUPACsodium;hydride;methyl 3-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-1-methylpyrrole-2-carboxylate
SMILESCCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2ccn(C)c2C(=O)OC)n1.[H-].[Na+]
InChIInChI=1S/C14H19N7O6S.Na.H/c1-5-27-14-18-11(15-2)16-12(19-14)17-13(23)20-28(24,25)8-6-7-21(3)9(8)10(22)26-4;;/h6-7H,5H2,1-4H3,(H3,15,16,17,18,19,20,23);;/q;+1;-1
InChIKeyBBUNSUQBHMKMEQ-UHFFFAOYSA-N
MW437.41 g/mol
LogP-2.94
Rot. Bonds7

About sodium;hydride;methyl 3-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-1-methylpyrrole-2-carboxylate

sodium;hydride;methyl 3-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-1-methylpyrrole-2-carboxylate (PubChem CID 173335728) has the molecular formula C14H20N7NaO6S and a molecular weight of 437.41 g/mol. Its IUPAC name is sodium;hydride;methyl 3-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namesodium;hydride;methyl 3-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-1-methylpyrrole-2-carboxylate
PubChem CID173335728
Molecular FormulaC14H20N7NaO6S
Molecular Weight437.41 g/mol
Exact Mass437.11
IUPAC Namesodium;hydride;methyl 3-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-1-methylpyrrole-2-carboxylate
SMILESCCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2ccn(C)c2C(=O)OC)n1.[H-].[Na+]
InChIInChI=1S/C14H19N7O6S.Na.H/c1-5-27-14-18-11(15-2)16-12(19-14)17-13(23)20-28(24,25)8-6-7-21(3)9(8)10(22)26-4;;/h6-7H,5H2,1-4H3,(H3,15,16,17,18,19,20,23);;/q;+1;-1
InChIKeyBBUNSUQBHMKMEQ-UHFFFAOYSA-N
XLogP-2.94
TPSA166.43 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.41
LogP ≤ 5-2.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;methyl 3-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of sodium;hydride;methyl 3-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-1-methylpyrrole-2-carboxylate (CID 173335728) is sodium;hydride;methyl 3-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for sodium;hydride;methyl 3-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for sodium;hydride;methyl 3-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-1-methylpyrrole-2-carboxylate is CCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2ccn(C)c2C(=O)OC)n1.[H-].[Na+].
What is the InChIKey of sodium;hydride;methyl 3-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is BBUNSUQBHMKMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O6S.Na.H/c1-5-27-14-18-11(15-2)16-12(19-14)17-13(23)20-28(24,25)8-6-7-21(3)9(8)10(22)26-4;;/h6-7H,5H2,1-4H3,(H3,15,16,17,18,19,20,23);;/q;+1;-1.
What are the key properties of sodium;hydride;methyl 3-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-1-methylpyrrole-2-carboxylate?
sodium;hydride;methyl 3-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 437.41 g/mol, XLogP of -2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;methyl 3-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 173335728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).