4-[4-(2-aminophenoxy)phenyl]-N-(4-methylsulfonylphenyl)pyrimidin-2-amine

C23H20N4O3S — CID 134145999

IUPAC4-[4-(2-aminophenoxy)phenyl]-N-(4-methylsulfonylphenyl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc(Nc2nccc(-c3ccc(Oc4ccccc4N)cc3)n2)cc1
InChIInChI=1S/C23H20N4O3S/c1-31(28,29)19-12-8-17(9-13-19)26-23-25-15-14-21(27-23)16-6-10-18(11-7-16)30-22-5-3-2-4-20(22)24/h2-15H,24H2,1H3,(H,25,26,27)
InChIKeyIORGYFRRDJTHBE-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.67
Rot. Bonds6

About 4-[4-(2-aminophenoxy)phenyl]-N-(4-methylsulfonylphenyl)pyrimidin-2-amine

4-[4-(2-aminophenoxy)phenyl]-N-(4-methylsulfonylphenyl)pyrimidin-2-amine (PubChem CID 134145999) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 4-[4-(2-aminophenoxy)phenyl]-N-(4-methylsulfonylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(2-aminophenoxy)phenyl]-N-(4-methylsulfonylphenyl)pyrimidin-2-amine
PubChem CID134145999
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name4-[4-(2-aminophenoxy)phenyl]-N-(4-methylsulfonylphenyl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc(Nc2nccc(-c3ccc(Oc4ccccc4N)cc3)n2)cc1
InChIInChI=1S/C23H20N4O3S/c1-31(28,29)19-12-8-17(9-13-19)26-23-25-15-14-21(27-23)16-6-10-18(11-7-16)30-22-5-3-2-4-20(22)24/h2-15H,24H2,1H3,(H,25,26,27)
InChIKeyIORGYFRRDJTHBE-UHFFFAOYSA-N
XLogP4.67
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminophenoxy)phenyl]-N-(4-methylsulfonylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[4-(2-aminophenoxy)phenyl]-N-(4-methylsulfonylphenyl)pyrimidin-2-amine (CID 134145999) is 4-[4-(2-aminophenoxy)phenyl]-N-(4-methylsulfonylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[4-(2-aminophenoxy)phenyl]-N-(4-methylsulfonylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[4-(2-aminophenoxy)phenyl]-N-(4-methylsulfonylphenyl)pyrimidin-2-amine is CS(=O)(=O)c1ccc(Nc2nccc(-c3ccc(Oc4ccccc4N)cc3)n2)cc1.
What is the InChIKey of 4-[4-(2-aminophenoxy)phenyl]-N-(4-methylsulfonylphenyl)pyrimidin-2-amine?
The InChIKey is IORGYFRRDJTHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-31(28,29)19-12-8-17(9-13-19)26-23-25-15-14-21(27-23)16-6-10-18(11-7-16)30-22-5-3-2-4-20(22)24/h2-15H,24H2,1H3,(H,25,26,27).
What are the key properties of 4-[4-(2-aminophenoxy)phenyl]-N-(4-methylsulfonylphenyl)pyrimidin-2-amine?
4-[4-(2-aminophenoxy)phenyl]-N-(4-methylsulfonylphenyl)pyrimidin-2-amine has a molecular weight of 432.51 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminophenoxy)phenyl]-N-(4-methylsulfonylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 134145999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).