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

C17H16N4O4S — CID 3766793

IUPACmethyl 2-[1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)C(C#N)=CNc1nc(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)
InChIKeyBODCTYYDEMDEAQ-UHFFFAOYSA-N
MW372.41 g/mol
LogP2.13
Rot. Bonds5

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

methyl 2-[1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate (PubChem CID 3766793) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is methyl 2-[1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate
PubChem CID3766793
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Namemethyl 2-[1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)C(C#N)=CNc1nc(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)
InChIKeyBODCTYYDEMDEAQ-UHFFFAOYSA-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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Related Compounds

methyl 2-[[[(4,6-dimethylpyrimidin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzoate
CID 54196366
methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate
CID 110383551
(Z)-3-(4-ethylanilino)-2-(2-fluorophenyl)sulfonylprop-2-enenitrile
CID 98427388
(E)-2-(2-chlorophenyl)sulfonyl-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]prop-2-enenitrile
CID 2819212
ethyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate
CID 4155297
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-hydroxybenzoate
CID 108778455
methyl 2-[[5-(hydroxymethyl)-2-methylphenyl]sulfamoyl]benzoate
CID 3685003
methyl 2-[(2,6-dimethylpyrimidin-4-yl)carbamoylsulfamoyl]benzoate
CID 13176760
methyl 2-[[(methoxyamino)-[(4-methoxy-6-methylpyrimidin-2-yl)amino]methylidene]amino]sulfonylbenzoate
CID 54341821
methyl 2-[[4-(3-cyanoanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931602
methyl 2-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931585
(3-phenoxyphenyl)methyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate
CID 4610030

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate?
The IUPAC name of methyl 2-[1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate (CID 3766793) is methyl 2-[1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)C(C#N)=CNc1nc(C)cc(C)n1.
What is the InChIKey of methyl 2-[1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate?
The InChIKey is BODCTYYDEMDEAQ-UHFFFAOYSA-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).
What are the key properties of methyl 2-[1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate?
methyl 2-[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-[1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate is sourced from PubChem (CID 3766793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).