methyl 2-[(E)-1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate

C17H16N4O4S — CID 2819204

IUPACmethyl 2-[(E)-1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)/C(C#N)=C/Nc1nc(C)cc(C)n1
InChIInChI=1S/C17H16N4O4S/c1-11-8-12(2)21-17(20-11)19-10-13(9-18)26(23,24)15-7-5-4-6-14(15)16(22)25-3/h4-8,10H,1-3H3,(H,19,20,21)/b13-10+
InChIKeyBODCTYYDEMDEAQ-JLHYYAGUSA-N
MW372.41 g/mol
LogP2.13
Rot. Bonds5

About methyl 2-[(E)-1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate

methyl 2-[(E)-1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate (PubChem CID 2819204) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is methyl 2-[(E)-1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate
PubChem CID2819204
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Namemethyl 2-[(E)-1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)/C(C#N)=C/Nc1nc(C)cc(C)n1
InChIInChI=1S/C17H16N4O4S/c1-11-8-12(2)21-17(20-11)19-10-13(9-18)26(23,24)15-7-5-4-6-14(15)16(22)25-3/h4-8,10H,1-3H3,(H,19,20,21)/b13-10+
InChIKeyBODCTYYDEMDEAQ-JLHYYAGUSA-N
XLogP2.13
TPSA122.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate?
The IUPAC name of methyl 2-[(E)-1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate (CID 2819204) is methyl 2-[(E)-1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[(E)-1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[(E)-1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)/C(C#N)=C/Nc1nc(C)cc(C)n1.
What is the InChIKey of methyl 2-[(E)-1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate?
The InChIKey is BODCTYYDEMDEAQ-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-11-8-12(2)21-17(20-11)19-10-13(9-18)26(23,24)15-7-5-4-6-14(15)16(22)25-3/h4-8,10H,1-3H3,(H,19,20,21)/b13-10+.
What are the key properties of methyl 2-[(E)-1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate?
methyl 2-[(E)-1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate has a molecular weight of 372.41 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate is sourced from PubChem (CID 2819204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).