methyl N-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-(2-sulfamoylethylamino)pyrimidin-2-yl]-3-iminopropanimidate

C17H20F2N6O3S — CID 123917815

IUPACmethyl N-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-(2-sulfamoylethylamino)pyrimidin-2-yl]-3-iminopropanimidate
SMILES[H]/N=C(\C/C(=N/Cc1ccccc1F)OC)c1ncc(F)c(NCCS(N)(=O)=O)n1
InChIInChI=1S/C17H20F2N6O3S/c1-28-15(23-9-11-4-2-3-5-12(11)18)8-14(20)17-24-10-13(19)16(25-17)22-6-7-29(21,26)27/h2-5,10,20H,6-9H2,1H3,(H2,21,26,27)(H,22,24,25)/b20-14+,23-15-
InChIKeyXEBZJSPOMRSDKL-OYPXJNLQSA-N
MW426.45 g/mol
LogP1.46
Rot. Bonds9

About methyl N-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-(2-sulfamoylethylamino)pyrimidin-2-yl]-3-iminopropanimidate

methyl N-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-(2-sulfamoylethylamino)pyrimidin-2-yl]-3-iminopropanimidate (PubChem CID 123917815) has the molecular formula C17H20F2N6O3S and a molecular weight of 426.45 g/mol. Its IUPAC name is methyl N-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-(2-sulfamoylethylamino)pyrimidin-2-yl]-3-iminopropanimidate.

Molecular Properties

Compound Namemethyl N-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-(2-sulfamoylethylamino)pyrimidin-2-yl]-3-iminopropanimidate
PubChem CID123917815
Molecular FormulaC17H20F2N6O3S
Molecular Weight426.45 g/mol
Exact Mass426.13
IUPAC Namemethyl N-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-(2-sulfamoylethylamino)pyrimidin-2-yl]-3-iminopropanimidate
SMILES[H]/N=C(\C/C(=N/Cc1ccccc1F)OC)c1ncc(F)c(NCCS(N)(=O)=O)n1
InChIInChI=1S/C17H20F2N6O3S/c1-28-15(23-9-11-4-2-3-5-12(11)18)8-14(20)17-24-10-13(19)16(25-17)22-6-7-29(21,26)27/h2-5,10,20H,6-9H2,1H3,(H2,21,26,27)(H,22,24,25)/b20-14+,23-15-
InChIKeyXEBZJSPOMRSDKL-OYPXJNLQSA-N
XLogP1.46
TPSA143.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 methyl N-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-(2-sulfamoylethylamino)pyrimidin-2-yl]-3-iminopropanimidate?
The IUPAC name of methyl N-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-(2-sulfamoylethylamino)pyrimidin-2-yl]-3-iminopropanimidate (CID 123917815) is methyl N-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-(2-sulfamoylethylamino)pyrimidin-2-yl]-3-iminopropanimidate.
What is the SMILES notation for methyl N-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-(2-sulfamoylethylamino)pyrimidin-2-yl]-3-iminopropanimidate?
The canonical SMILES for methyl N-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-(2-sulfamoylethylamino)pyrimidin-2-yl]-3-iminopropanimidate is [H]/N=C(\C/C(=N/Cc1ccccc1F)OC)c1ncc(F)c(NCCS(N)(=O)=O)n1.
What is the InChIKey of methyl N-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-(2-sulfamoylethylamino)pyrimidin-2-yl]-3-iminopropanimidate?
The InChIKey is XEBZJSPOMRSDKL-OYPXJNLQSA-N. The full InChI is InChI=1S/C17H20F2N6O3S/c1-28-15(23-9-11-4-2-3-5-12(11)18)8-14(20)17-24-10-13(19)16(25-17)22-6-7-29(21,26)27/h2-5,10,20H,6-9H2,1H3,(H2,21,26,27)(H,22,24,25)/b20-14+,23-15-.
What are the key properties of methyl N-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-(2-sulfamoylethylamino)pyrimidin-2-yl]-3-iminopropanimidate?
methyl N-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-(2-sulfamoylethylamino)pyrimidin-2-yl]-3-iminopropanimidate has a molecular weight of 426.45 g/mol, XLogP of 1.46, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-(2-sulfamoylethylamino)pyrimidin-2-yl]-3-iminopropanimidate is sourced from PubChem (CID 123917815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).