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

C24H13F8N3O2 — CID 87318503

IUPAC4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-phenylpyrimidin-5-amine
SMILESNc1c(Oc2ccc(F)c(C(F)(F)F)c2)nc(-c2ccccc2)nc1Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C24H13F8N3O2/c25-17-8-6-13(10-15(17)23(27,28)29)36-21-19(33)22(35-20(34-21)12-4-2-1-3-5-12)37-14-7-9-18(26)16(11-14)24(30,31)32/h1-11H,33H2
InChIKeyXULPNVQLQKJUJA-UHFFFAOYSA-N
MW527.37 g/mol
LogP7.63
Rot. Bonds5

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

4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-phenylpyrimidin-5-amine (PubChem CID 87318503) has the molecular formula C24H13F8N3O2 and a molecular weight of 527.37 g/mol. Its IUPAC name is 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-phenylpyrimidin-5-amine.

Molecular Properties

Compound Name4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-phenylpyrimidin-5-amine
PubChem CID87318503
Molecular FormulaC24H13F8N3O2
Molecular Weight527.37 g/mol
Exact Mass527.09
IUPAC Name4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-phenylpyrimidin-5-amine
SMILESNc1c(Oc2ccc(F)c(C(F)(F)F)c2)nc(-c2ccccc2)nc1Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C24H13F8N3O2/c25-17-8-6-13(10-15(17)23(27,28)29)36-21-19(33)22(35-20(34-21)12-4-2-1-3-5-12)37-14-7-9-18(26)16(11-14)24(30,31)32/h1-11H,33H2
InChIKeyXULPNVQLQKJUJA-UHFFFAOYSA-N
XLogP7.63
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.37
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-phenylpyrimidin-5-amine?
The IUPAC name of 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-phenylpyrimidin-5-amine (CID 87318503) is 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-phenylpyrimidin-5-amine.
What is the SMILES notation for 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-phenylpyrimidin-5-amine?
The canonical SMILES for 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-phenylpyrimidin-5-amine is Nc1c(Oc2ccc(F)c(C(F)(F)F)c2)nc(-c2ccccc2)nc1Oc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-phenylpyrimidin-5-amine?
The InChIKey is XULPNVQLQKJUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F8N3O2/c25-17-8-6-13(10-15(17)23(27,28)29)36-21-19(33)22(35-20(34-21)12-4-2-1-3-5-12)37-14-7-9-18(26)16(11-14)24(30,31)32/h1-11H,33H2.
What are the key properties of 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-phenylpyrimidin-5-amine?
4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-phenylpyrimidin-5-amine has a molecular weight of 527.37 g/mol, XLogP of 7.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-phenylpyrimidin-5-amine is sourced from PubChem (CID 87318503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).