5-pyridin-4-yl-2,4-bis[6-(trifluoromethyl)-3-pyridinyl]pyrimidine

C21H11F6N5 — CID 5051963

IUPAC5-pyridin-4-yl-2,4-bis[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
SMILESFC(F)(F)c1ccc(-c2ncc(-c3ccncc3)c(-c3ccc(C(F)(F)F)nc3)n2)cn1
InChIInChI=1S/C21H11F6N5/c22-20(23,24)16-3-1-13(9-29-16)18-15(12-5-7-28-8-6-12)11-31-19(32-18)14-2-4-17(30-10-14)21(25,26)27/h1-11H
InChIKeyUIRVGQALYMOINH-UHFFFAOYSA-N
MW447.34 g/mol
LogP5.70
Rot. Bonds3

About 5-pyridin-4-yl-2,4-bis[6-(trifluoromethyl)-3-pyridinyl]pyrimidine

5-pyridin-4-yl-2,4-bis[6-(trifluoromethyl)-3-pyridinyl]pyrimidine (PubChem CID 5051963) has the molecular formula C21H11F6N5 and a molecular weight of 447.34 g/mol. Its IUPAC name is 5-pyridin-4-yl-2,4-bis[6-(trifluoromethyl)-3-pyridinyl]pyrimidine.

Molecular Properties

Compound Name5-pyridin-4-yl-2,4-bis[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
PubChem CID5051963
Molecular FormulaC21H11F6N5
Molecular Weight447.34 g/mol
Exact Mass447.09
IUPAC Name5-pyridin-4-yl-2,4-bis[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
SMILESFC(F)(F)c1ccc(-c2ncc(-c3ccncc3)c(-c3ccc(C(F)(F)F)nc3)n2)cn1
InChIInChI=1S/C21H11F6N5/c22-20(23,24)16-3-1-13(9-29-16)18-15(12-5-7-28-8-6-12)11-31-19(32-18)14-2-4-17(30-10-14)21(25,26)27/h1-11H
InChIKeyUIRVGQALYMOINH-UHFFFAOYSA-N
XLogP5.70
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.34
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-pyridin-4-yl-2,4-bis[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
The IUPAC name of 5-pyridin-4-yl-2,4-bis[6-(trifluoromethyl)-3-pyridinyl]pyrimidine (CID 5051963) is 5-pyridin-4-yl-2,4-bis[6-(trifluoromethyl)-3-pyridinyl]pyrimidine.
What is the SMILES notation for 5-pyridin-4-yl-2,4-bis[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
The canonical SMILES for 5-pyridin-4-yl-2,4-bis[6-(trifluoromethyl)-3-pyridinyl]pyrimidine is FC(F)(F)c1ccc(-c2ncc(-c3ccncc3)c(-c3ccc(C(F)(F)F)nc3)n2)cn1.
What is the InChIKey of 5-pyridin-4-yl-2,4-bis[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
The InChIKey is UIRVGQALYMOINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F6N5/c22-20(23,24)16-3-1-13(9-29-16)18-15(12-5-7-28-8-6-12)11-31-19(32-18)14-2-4-17(30-10-14)21(25,26)27/h1-11H.
What are the key properties of 5-pyridin-4-yl-2,4-bis[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
5-pyridin-4-yl-2,4-bis[6-(trifluoromethyl)-3-pyridinyl]pyrimidine has a molecular weight of 447.34 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-4-yl-2,4-bis[6-(trifluoromethyl)-3-pyridinyl]pyrimidine is sourced from PubChem (CID 5051963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).