N-(1,3-benzodioxol-5-ylmethylsulfamoyl)-6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine

C24H20ClN5O6S — CID 21041363

IUPACN-(1,3-benzodioxol-5-ylmethylsulfamoyl)-6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2ccncc2)nc1NS(=O)(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H20ClN5O6S/c1-33-17-4-2-3-5-19(17)36-21-22(25)28-23(16-8-10-26-11-9-16)29-24(21)30-37(31,32)27-13-15-6-7-18-20(12-15)35-14-34-18/h2-12,27H,13-14H2,1H3,(H,28,29,30)
InChIKeyRABPUJFAUXZCES-UHFFFAOYSA-N
MW541.97 g/mol
LogP4.17
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethylsulfamoyl)-6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine

N-(1,3-benzodioxol-5-ylmethylsulfamoyl)-6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine (PubChem CID 21041363) has the molecular formula C24H20ClN5O6S and a molecular weight of 541.97 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethylsulfamoyl)-6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethylsulfamoyl)-6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine
PubChem CID21041363
Molecular FormulaC24H20ClN5O6S
Molecular Weight541.97 g/mol
Exact Mass541.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethylsulfamoyl)-6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2ccncc2)nc1NS(=O)(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H20ClN5O6S/c1-33-17-4-2-3-5-19(17)36-21-22(25)28-23(16-8-10-26-11-9-16)29-24(21)30-37(31,32)27-13-15-6-7-18-20(12-15)35-14-34-18/h2-12,27H,13-14H2,1H3,(H,28,29,30)
InChIKeyRABPUJFAUXZCES-UHFFFAOYSA-N
XLogP4.17
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.97
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-(1,3-benzodioxol-5-ylmethylsulfamoyl)-6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethylsulfamoyl)-6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethylsulfamoyl)-6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine (CID 21041363) is N-(1,3-benzodioxol-5-ylmethylsulfamoyl)-6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethylsulfamoyl)-6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethylsulfamoyl)-6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine is COc1ccccc1Oc1c(Cl)nc(-c2ccncc2)nc1NS(=O)(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethylsulfamoyl)-6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is RABPUJFAUXZCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O6S/c1-33-17-4-2-3-5-19(17)36-21-22(25)28-23(16-8-10-26-11-9-16)29-24(21)30-37(31,32)27-13-15-6-7-18-20(12-15)35-14-34-18/h2-12,27H,13-14H2,1H3,(H,28,29,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethylsulfamoyl)-6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethylsulfamoyl)-6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 541.97 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethylsulfamoyl)-6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 21041363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).