6-chloro-5-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methylsulfamoyl]-2-pyrimidin-2-ylpyrimidin-4-amine

C23H21ClN6O5S — CID 21041336

IUPAC6-chloro-5-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methylsulfamoyl]-2-pyrimidin-2-ylpyrimidin-4-amine
SMILESCOc1ccc(CNS(=O)(=O)Nc2nc(-c3ncccn3)nc(Cl)c2Oc2ccccc2OC)cc1
InChIInChI=1S/C23H21ClN6O5S/c1-33-16-10-8-15(9-11-16)14-27-36(31,32)30-21-19(35-18-7-4-3-6-17(18)34-2)20(24)28-23(29-21)22-25-12-5-13-26-22/h3-13,27H,14H2,1-2H3,(H,28,29,30)
InChIKeyAICATYXBYDYBAV-UHFFFAOYSA-N
MW528.98 g/mol
LogP3.84
Rot. Bonds10

About 6-chloro-5-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methylsulfamoyl]-2-pyrimidin-2-ylpyrimidin-4-amine

6-chloro-5-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methylsulfamoyl]-2-pyrimidin-2-ylpyrimidin-4-amine (PubChem CID 21041336) has the molecular formula C23H21ClN6O5S and a molecular weight of 528.98 g/mol. Its IUPAC name is 6-chloro-5-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methylsulfamoyl]-2-pyrimidin-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methylsulfamoyl]-2-pyrimidin-2-ylpyrimidin-4-amine
PubChem CID21041336
Molecular FormulaC23H21ClN6O5S
Molecular Weight528.98 g/mol
Exact Mass528.10
IUPAC Name6-chloro-5-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methylsulfamoyl]-2-pyrimidin-2-ylpyrimidin-4-amine
SMILESCOc1ccc(CNS(=O)(=O)Nc2nc(-c3ncccn3)nc(Cl)c2Oc2ccccc2OC)cc1
InChIInChI=1S/C23H21ClN6O5S/c1-33-16-10-8-15(9-11-16)14-27-36(31,32)30-21-19(35-18-7-4-3-6-17(18)34-2)20(24)28-23(29-21)22-25-12-5-13-26-22/h3-13,27H,14H2,1-2H3,(H,28,29,30)
InChIKeyAICATYXBYDYBAV-UHFFFAOYSA-N
XLogP3.84
TPSA137.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.98
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methylsulfamoyl]-2-pyrimidin-2-ylpyrimidin-4-amine?
The IUPAC name of 6-chloro-5-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methylsulfamoyl]-2-pyrimidin-2-ylpyrimidin-4-amine (CID 21041336) is 6-chloro-5-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methylsulfamoyl]-2-pyrimidin-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methylsulfamoyl]-2-pyrimidin-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methylsulfamoyl]-2-pyrimidin-2-ylpyrimidin-4-amine is COc1ccc(CNS(=O)(=O)Nc2nc(-c3ncccn3)nc(Cl)c2Oc2ccccc2OC)cc1.
What is the InChIKey of 6-chloro-5-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methylsulfamoyl]-2-pyrimidin-2-ylpyrimidin-4-amine?
The InChIKey is AICATYXBYDYBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O5S/c1-33-16-10-8-15(9-11-16)14-27-36(31,32)30-21-19(35-18-7-4-3-6-17(18)34-2)20(24)28-23(29-21)22-25-12-5-13-26-22/h3-13,27H,14H2,1-2H3,(H,28,29,30).
What are the key properties of 6-chloro-5-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methylsulfamoyl]-2-pyrimidin-2-ylpyrimidin-4-amine?
6-chloro-5-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methylsulfamoyl]-2-pyrimidin-2-ylpyrimidin-4-amine has a molecular weight of 528.98 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methylsulfamoyl]-2-pyrimidin-2-ylpyrimidin-4-amine is sourced from PubChem (CID 21041336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).