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

C22H18ClFN6O4S — CID 21041348

IUPAC6-chloro-N-[(4-fluorophenyl)methylsulfamoyl]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1NS(=O)(=O)NCc1ccc(F)cc1
InChIInChI=1S/C22H18ClFN6O4S/c1-33-16-5-2-3-6-17(16)34-18-19(23)28-22(21-25-11-4-12-26-21)29-20(18)30-35(31,32)27-13-14-7-9-15(24)10-8-14/h2-12,27H,13H2,1H3,(H,28,29,30)
InChIKeyBOBAGBBNOPPMIW-UHFFFAOYSA-N
MW516.94 g/mol
LogP3.97
Rot. Bonds9

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

6-chloro-N-[(4-fluorophenyl)methylsulfamoyl]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine (PubChem CID 21041348) has the molecular formula C22H18ClFN6O4S and a molecular weight of 516.94 g/mol. Its IUPAC name is 6-chloro-N-[(4-fluorophenyl)methylsulfamoyl]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(4-fluorophenyl)methylsulfamoyl]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine
PubChem CID21041348
Molecular FormulaC22H18ClFN6O4S
Molecular Weight516.94 g/mol
Exact Mass516.08
IUPAC Name6-chloro-N-[(4-fluorophenyl)methylsulfamoyl]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1NS(=O)(=O)NCc1ccc(F)cc1
InChIInChI=1S/C22H18ClFN6O4S/c1-33-16-5-2-3-6-17(16)34-18-19(23)28-22(21-25-11-4-12-26-21)29-20(18)30-35(31,32)27-13-14-7-9-15(24)10-8-14/h2-12,27H,13H2,1H3,(H,28,29,30)
InChIKeyBOBAGBBNOPPMIW-UHFFFAOYSA-N
XLogP3.97
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.94
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4-fluorophenyl)methylsulfamoyl]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[(4-fluorophenyl)methylsulfamoyl]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine (CID 21041348) is 6-chloro-N-[(4-fluorophenyl)methylsulfamoyl]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[(4-fluorophenyl)methylsulfamoyl]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[(4-fluorophenyl)methylsulfamoyl]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine is COc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1NS(=O)(=O)NCc1ccc(F)cc1.
What is the InChIKey of 6-chloro-N-[(4-fluorophenyl)methylsulfamoyl]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine?
The InChIKey is BOBAGBBNOPPMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN6O4S/c1-33-16-5-2-3-6-17(16)34-18-19(23)28-22(21-25-11-4-12-26-21)29-20(18)30-35(31,32)27-13-14-7-9-15(24)10-8-14/h2-12,27H,13H2,1H3,(H,28,29,30).
What are the key properties of 6-chloro-N-[(4-fluorophenyl)methylsulfamoyl]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine?
6-chloro-N-[(4-fluorophenyl)methylsulfamoyl]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine has a molecular weight of 516.94 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4-fluorophenyl)methylsulfamoyl]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine is sourced from PubChem (CID 21041348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).