sodium N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxycarbonylphenyl)sulfonylcarbamimidate

C15H15N4NaO5S — CID 138402293

IUPACsodium N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxycarbonylphenyl)sulfonylcarbamimidate
SMILESCOC(=O)c1ccccc1S(=O)(=O)/N=C(\[O-])Nc1nc(C)cc(C)n1.[Na+]
InChIInChI=1S/C15H16N4O5S.Na/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3;/h4-8H,1-3H3,(H2,16,17,18,19,21);/q;+1/p-1
InChIKeyPDQIJJAIZMIKTI-UHFFFAOYSA-M
MW386.37 g/mol
LogP-2.60
Rot. Bonds4

About sodium N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxycarbonylphenyl)sulfonylcarbamimidate

sodium N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxycarbonylphenyl)sulfonylcarbamimidate (PubChem CID 138402293) has the molecular formula C15H15N4NaO5S and a molecular weight of 386.37 g/mol. Its IUPAC name is sodium N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxycarbonylphenyl)sulfonylcarbamimidate.

Molecular Properties

Compound Namesodium N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxycarbonylphenyl)sulfonylcarbamimidate
PubChem CID138402293
Molecular FormulaC15H15N4NaO5S
Molecular Weight386.37 g/mol
Exact Mass386.07
IUPAC Namesodium N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxycarbonylphenyl)sulfonylcarbamimidate
SMILESCOC(=O)c1ccccc1S(=O)(=O)/N=C(\[O-])Nc1nc(C)cc(C)n1.[Na+]
InChIInChI=1S/C15H16N4O5S.Na/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3;/h4-8H,1-3H3,(H2,16,17,18,19,21);/q;+1/p-1
InChIKeyPDQIJJAIZMIKTI-UHFFFAOYSA-M
XLogP-2.60
TPSA133.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 5-2.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxycarbonylphenyl)sulfonylcarbamimidate?
The IUPAC name of sodium N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxycarbonylphenyl)sulfonylcarbamimidate (CID 138402293) is sodium N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxycarbonylphenyl)sulfonylcarbamimidate.
What is the SMILES notation for sodium N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxycarbonylphenyl)sulfonylcarbamimidate?
The canonical SMILES for sodium N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxycarbonylphenyl)sulfonylcarbamimidate is COC(=O)c1ccccc1S(=O)(=O)/N=C(\[O-])Nc1nc(C)cc(C)n1.[Na+].
What is the InChIKey of sodium N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxycarbonylphenyl)sulfonylcarbamimidate?
The InChIKey is PDQIJJAIZMIKTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16N4O5S.Na/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3;/h4-8H,1-3H3,(H2,16,17,18,19,21);/q;+1/p-1.
What are the key properties of sodium N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxycarbonylphenyl)sulfonylcarbamimidate?
sodium N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxycarbonylphenyl)sulfonylcarbamimidate has a molecular weight of 386.37 g/mol, XLogP of -2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxycarbonylphenyl)sulfonylcarbamimidate is sourced from PubChem (CID 138402293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).