4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(furan-2-yl)pyrimidin-5-amine

C22H11F8N3O3 — CID 24891223

IUPAC4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(furan-2-yl)pyrimidin-5-amine
SMILESNc1c(Oc2ccc(F)c(C(F)(F)F)c2)nc(-c2ccco2)nc1Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C22H11F8N3O3/c23-14-5-3-10(8-12(14)21(25,26)27)35-19-17(31)20(33-18(32-19)16-2-1-7-34-16)36-11-4-6-15(24)13(9-11)22(28,29)30/h1-9H,31H2
InChIKeyONSCROVWXHIBCL-UHFFFAOYSA-N
MW517.33 g/mol
LogP7.22
Rot. Bonds5

About 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(furan-2-yl)pyrimidin-5-amine

4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(furan-2-yl)pyrimidin-5-amine (PubChem CID 24891223) has the molecular formula C22H11F8N3O3 and a molecular weight of 517.33 g/mol. Its IUPAC name is 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(furan-2-yl)pyrimidin-5-amine.

Molecular Properties

Compound Name4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(furan-2-yl)pyrimidin-5-amine
PubChem CID24891223
Molecular FormulaC22H11F8N3O3
Molecular Weight517.33 g/mol
Exact Mass517.07
IUPAC Name4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(furan-2-yl)pyrimidin-5-amine
SMILESNc1c(Oc2ccc(F)c(C(F)(F)F)c2)nc(-c2ccco2)nc1Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C22H11F8N3O3/c23-14-5-3-10(8-12(14)21(25,26)27)35-19-17(31)20(33-18(32-19)16-2-1-7-34-16)36-11-4-6-15(24)13(9-11)22(28,29)30/h1-9H,31H2
InChIKeyONSCROVWXHIBCL-UHFFFAOYSA-N
XLogP7.22
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.33
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(furan-2-yl)pyrimidin-5-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 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(furan-2-yl)pyrimidin-5-amine?
The IUPAC name of 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(furan-2-yl)pyrimidin-5-amine (CID 24891223) is 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(furan-2-yl)pyrimidin-5-amine.
What is the SMILES notation for 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(furan-2-yl)pyrimidin-5-amine?
The canonical SMILES for 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(furan-2-yl)pyrimidin-5-amine is Nc1c(Oc2ccc(F)c(C(F)(F)F)c2)nc(-c2ccco2)nc1Oc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(furan-2-yl)pyrimidin-5-amine?
The InChIKey is ONSCROVWXHIBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F8N3O3/c23-14-5-3-10(8-12(14)21(25,26)27)35-19-17(31)20(33-18(32-19)16-2-1-7-34-16)36-11-4-6-15(24)13(9-11)22(28,29)30/h1-9H,31H2.
What are the key properties of 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(furan-2-yl)pyrimidin-5-amine?
4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(furan-2-yl)pyrimidin-5-amine has a molecular weight of 517.33 g/mol, XLogP of 7.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(furan-2-yl)pyrimidin-5-amine is sourced from PubChem (CID 24891223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).