N-(benzylsulfamoyl)-6-chloro-5-phenyl-2-pyrimidin-2-ylpyrimidin-4-amine

C21H17ClN6O2S — CID 21041384

IUPACN-(benzylsulfamoyl)-6-chloro-5-phenyl-2-pyrimidin-2-ylpyrimidin-4-amine
SMILESO=S(=O)(NCc1ccccc1)Nc1nc(-c2ncccn2)nc(Cl)c1-c1ccccc1
InChIInChI=1S/C21H17ClN6O2S/c22-18-17(16-10-5-2-6-11-16)19(27-21(26-18)20-23-12-7-13-24-20)28-31(29,30)25-14-15-8-3-1-4-9-15/h1-13,25H,14H2,(H,26,27,28)
InChIKeyDDDWYVDCCXWFFE-UHFFFAOYSA-N
MW452.93 g/mol
LogP3.70
Rot. Bonds7

About N-(benzylsulfamoyl)-6-chloro-5-phenyl-2-pyrimidin-2-ylpyrimidin-4-amine

N-(benzylsulfamoyl)-6-chloro-5-phenyl-2-pyrimidin-2-ylpyrimidin-4-amine (PubChem CID 21041384) has the molecular formula C21H17ClN6O2S and a molecular weight of 452.93 g/mol. Its IUPAC name is N-(benzylsulfamoyl)-6-chloro-5-phenyl-2-pyrimidin-2-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(benzylsulfamoyl)-6-chloro-5-phenyl-2-pyrimidin-2-ylpyrimidin-4-amine
PubChem CID21041384
Molecular FormulaC21H17ClN6O2S
Molecular Weight452.93 g/mol
Exact Mass452.08
IUPAC NameN-(benzylsulfamoyl)-6-chloro-5-phenyl-2-pyrimidin-2-ylpyrimidin-4-amine
SMILESO=S(=O)(NCc1ccccc1)Nc1nc(-c2ncccn2)nc(Cl)c1-c1ccccc1
InChIInChI=1S/C21H17ClN6O2S/c22-18-17(16-10-5-2-6-11-16)19(27-21(26-18)20-23-12-7-13-24-20)28-31(29,30)25-14-15-8-3-1-4-9-15/h1-13,25H,14H2,(H,26,27,28)
InChIKeyDDDWYVDCCXWFFE-UHFFFAOYSA-N
XLogP3.70
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.93
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(benzylsulfamoyl)-6-chloro-5-phenyl-2-pyrimidin-2-ylpyrimidin-4-amine?
The IUPAC name of N-(benzylsulfamoyl)-6-chloro-5-phenyl-2-pyrimidin-2-ylpyrimidin-4-amine (CID 21041384) is N-(benzylsulfamoyl)-6-chloro-5-phenyl-2-pyrimidin-2-ylpyrimidin-4-amine.
What is the SMILES notation for N-(benzylsulfamoyl)-6-chloro-5-phenyl-2-pyrimidin-2-ylpyrimidin-4-amine?
The canonical SMILES for N-(benzylsulfamoyl)-6-chloro-5-phenyl-2-pyrimidin-2-ylpyrimidin-4-amine is O=S(=O)(NCc1ccccc1)Nc1nc(-c2ncccn2)nc(Cl)c1-c1ccccc1.
What is the InChIKey of N-(benzylsulfamoyl)-6-chloro-5-phenyl-2-pyrimidin-2-ylpyrimidin-4-amine?
The InChIKey is DDDWYVDCCXWFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O2S/c22-18-17(16-10-5-2-6-11-16)19(27-21(26-18)20-23-12-7-13-24-20)28-31(29,30)25-14-15-8-3-1-4-9-15/h1-13,25H,14H2,(H,26,27,28).
What are the key properties of N-(benzylsulfamoyl)-6-chloro-5-phenyl-2-pyrimidin-2-ylpyrimidin-4-amine?
N-(benzylsulfamoyl)-6-chloro-5-phenyl-2-pyrimidin-2-ylpyrimidin-4-amine has a molecular weight of 452.93 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylsulfamoyl)-6-chloro-5-phenyl-2-pyrimidin-2-ylpyrimidin-4-amine is sourced from PubChem (CID 21041384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).