6-(5-amino-2-fluorophenoxy)-5-(4-phenoxyphenyl)pyrimidin-4-amine

C22H17FN4O2 — CID 89266794

IUPAC6-(5-amino-2-fluorophenoxy)-5-(4-phenoxyphenyl)pyrimidin-4-amine
SMILESNc1ccc(F)c(Oc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C22H17FN4O2/c23-18-11-8-15(24)12-19(18)29-22-20(21(25)26-13-27-22)14-6-9-17(10-7-14)28-16-4-2-1-3-5-16/h1-13H,24H2,(H2,25,26,27)
InChIKeyQKGRVNPQFSIFJX-UHFFFAOYSA-N
MW388.40 g/mol
LogP5.03
Rot. Bonds5

About 6-(5-amino-2-fluorophenoxy)-5-(4-phenoxyphenyl)pyrimidin-4-amine

6-(5-amino-2-fluorophenoxy)-5-(4-phenoxyphenyl)pyrimidin-4-amine (PubChem CID 89266794) has the molecular formula C22H17FN4O2 and a molecular weight of 388.40 g/mol. Its IUPAC name is 6-(5-amino-2-fluorophenoxy)-5-(4-phenoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(5-amino-2-fluorophenoxy)-5-(4-phenoxyphenyl)pyrimidin-4-amine
PubChem CID89266794
Molecular FormulaC22H17FN4O2
Molecular Weight388.40 g/mol
Exact Mass388.13
IUPAC Name6-(5-amino-2-fluorophenoxy)-5-(4-phenoxyphenyl)pyrimidin-4-amine
SMILESNc1ccc(F)c(Oc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C22H17FN4O2/c23-18-11-8-15(24)12-19(18)29-22-20(21(25)26-13-27-22)14-6-9-17(10-7-14)28-16-4-2-1-3-5-16/h1-13H,24H2,(H2,25,26,27)
InChIKeyQKGRVNPQFSIFJX-UHFFFAOYSA-N
XLogP5.03
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.40
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(5-amino-2-fluorophenoxy)-5-(4-phenoxyphenyl)pyrimidin-4-amine?
The IUPAC name of 6-(5-amino-2-fluorophenoxy)-5-(4-phenoxyphenyl)pyrimidin-4-amine (CID 89266794) is 6-(5-amino-2-fluorophenoxy)-5-(4-phenoxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(5-amino-2-fluorophenoxy)-5-(4-phenoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for 6-(5-amino-2-fluorophenoxy)-5-(4-phenoxyphenyl)pyrimidin-4-amine is Nc1ccc(F)c(Oc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of 6-(5-amino-2-fluorophenoxy)-5-(4-phenoxyphenyl)pyrimidin-4-amine?
The InChIKey is QKGRVNPQFSIFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2/c23-18-11-8-15(24)12-19(18)29-22-20(21(25)26-13-27-22)14-6-9-17(10-7-14)28-16-4-2-1-3-5-16/h1-13H,24H2,(H2,25,26,27).
What are the key properties of 6-(5-amino-2-fluorophenoxy)-5-(4-phenoxyphenyl)pyrimidin-4-amine?
6-(5-amino-2-fluorophenoxy)-5-(4-phenoxyphenyl)pyrimidin-4-amine has a molecular weight of 388.40 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-amino-2-fluorophenoxy)-5-(4-phenoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 89266794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).