N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine

C25H26N6O6S2 — CID 58688013

IUPACN-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)ncnc1OCCOc1ncc(SC)cn1
InChIInChI=1S/C25H26N6O6S2/c1-34-20-10-6-7-11-21(20)37-22-23(31-39(32,33)30-14-18-8-4-3-5-9-18)28-17-29-24(22)35-12-13-36-25-26-15-19(38-2)16-27-25/h3-11,15-17,30H,12-14H2,1-2H3,(H,28,29,31)
InChIKeyWNIZEYOINMZYDC-UHFFFAOYSA-N
MW570.65 g/mol
LogP3.69
Rot. Bonds14

About N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine

N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine (PubChem CID 58688013) has the molecular formula C25H26N6O6S2 and a molecular weight of 570.65 g/mol. Its IUPAC name is N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
PubChem CID58688013
Molecular FormulaC25H26N6O6S2
Molecular Weight570.65 g/mol
Exact Mass570.14
IUPAC NameN-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)ncnc1OCCOc1ncc(SC)cn1
InChIInChI=1S/C25H26N6O6S2/c1-34-20-10-6-7-11-21(20)37-22-23(31-39(32,33)30-14-18-8-4-3-5-9-18)28-17-29-24(22)35-12-13-36-25-26-15-19(38-2)16-27-25/h3-11,15-17,30H,12-14H2,1-2H3,(H,28,29,31)
InChIKeyWNIZEYOINMZYDC-UHFFFAOYSA-N
XLogP3.69
TPSA146.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The IUPAC name of N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine (CID 58688013) is N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine.
What is the SMILES notation for N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The canonical SMILES for N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine is COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)ncnc1OCCOc1ncc(SC)cn1.
What is the InChIKey of N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The InChIKey is WNIZEYOINMZYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O6S2/c1-34-20-10-6-7-11-21(20)37-22-23(31-39(32,33)30-14-18-8-4-3-5-9-18)28-17-29-24(22)35-12-13-36-25-26-15-19(38-2)16-27-25/h3-11,15-17,30H,12-14H2,1-2H3,(H,28,29,31).
What are the key properties of N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine has a molecular weight of 570.65 g/mol, XLogP of 3.69, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine is sourced from PubChem (CID 58688013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).