2-(1-benzothiophen-3-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine

C26H13F8N3O2S — CID 24891174

IUPAC2-(1-benzothiophen-3-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine
SMILESNc1c(Oc2ccc(F)c(C(F)(F)F)c2)nc(-c2csc3ccccc23)nc1Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C26H13F8N3O2S/c27-18-7-5-12(9-16(18)25(29,30)31)38-23-21(35)24(39-13-6-8-19(28)17(10-13)26(32,33)34)37-22(36-23)15-11-40-20-4-2-1-3-14(15)20/h1-11H,35H2
InChIKeyWPRVKZWHTJSWHF-UHFFFAOYSA-N
MW583.46 g/mol
LogP8.84
Rot. Bonds5

About 2-(1-benzothiophen-3-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine

2-(1-benzothiophen-3-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine (PubChem CID 24891174) has the molecular formula C26H13F8N3O2S and a molecular weight of 583.46 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine
PubChem CID24891174
Molecular FormulaC26H13F8N3O2S
Molecular Weight583.46 g/mol
Exact Mass583.06
IUPAC Name2-(1-benzothiophen-3-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine
SMILESNc1c(Oc2ccc(F)c(C(F)(F)F)c2)nc(-c2csc3ccccc23)nc1Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C26H13F8N3O2S/c27-18-7-5-12(9-16(18)25(29,30)31)38-23-21(35)24(39-13-6-8-19(28)17(10-13)26(32,33)34)37-22(36-23)15-11-40-20-4-2-1-3-14(15)20/h1-11H,35H2
InChIKeyWPRVKZWHTJSWHF-UHFFFAOYSA-N
XLogP8.84
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.46
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine?
The IUPAC name of 2-(1-benzothiophen-3-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine (CID 24891174) is 2-(1-benzothiophen-3-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine is Nc1c(Oc2ccc(F)c(C(F)(F)F)c2)nc(-c2csc3ccccc23)nc1Oc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine?
The InChIKey is WPRVKZWHTJSWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13F8N3O2S/c27-18-7-5-12(9-16(18)25(29,30)31)38-23-21(35)24(39-13-6-8-19(28)17(10-13)26(32,33)34)37-22(36-23)15-11-40-20-4-2-1-3-14(15)20/h1-11H,35H2.
What are the key properties of 2-(1-benzothiophen-3-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine?
2-(1-benzothiophen-3-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine has a molecular weight of 583.46 g/mol, XLogP of 8.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine is sourced from PubChem (CID 24891174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).