2-(2-pyridin-3-yl-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine

C22H12F6N4 — CID 86615453

IUPAC2-(2-pyridin-3-yl-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine
SMILESFC(F)(F)c1ccc(-c2cc(C(F)(F)F)nc(-c3ccnc(-c4cccnc4)c3)n2)cc1
InChIInChI=1S/C22H12F6N4/c23-21(24,25)16-5-3-13(4-6-16)18-11-19(22(26,27)28)32-20(31-18)14-7-9-30-17(10-14)15-2-1-8-29-12-15/h1-12H
InChIKeyZEJKPCKMFNVXGU-UHFFFAOYSA-N
MW446.35 g/mol
LogP6.31
Rot. Bonds3

About 2-(2-pyridin-3-yl-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine

2-(2-pyridin-3-yl-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine (PubChem CID 86615453) has the molecular formula C22H12F6N4 and a molecular weight of 446.35 g/mol. Its IUPAC name is 2-(2-pyridin-3-yl-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-(2-pyridin-3-yl-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine
PubChem CID86615453
Molecular FormulaC22H12F6N4
Molecular Weight446.35 g/mol
Exact Mass446.10
IUPAC Name2-(2-pyridin-3-yl-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine
SMILESFC(F)(F)c1ccc(-c2cc(C(F)(F)F)nc(-c3ccnc(-c4cccnc4)c3)n2)cc1
InChIInChI=1S/C22H12F6N4/c23-21(24,25)16-5-3-13(4-6-16)18-11-19(22(26,27)28)32-20(31-18)14-7-9-30-17(10-14)15-2-1-8-29-12-15/h1-12H
InChIKeyZEJKPCKMFNVXGU-UHFFFAOYSA-N
XLogP6.31
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.35
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-3-yl-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of 2-(2-pyridin-3-yl-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine (CID 86615453) is 2-(2-pyridin-3-yl-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for 2-(2-pyridin-3-yl-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for 2-(2-pyridin-3-yl-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine is FC(F)(F)c1ccc(-c2cc(C(F)(F)F)nc(-c3ccnc(-c4cccnc4)c3)n2)cc1.
What is the InChIKey of 2-(2-pyridin-3-yl-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is ZEJKPCKMFNVXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F6N4/c23-21(24,25)16-5-3-13(4-6-16)18-11-19(22(26,27)28)32-20(31-18)14-7-9-30-17(10-14)15-2-1-8-29-12-15/h1-12H.
What are the key properties of 2-(2-pyridin-3-yl-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine?
2-(2-pyridin-3-yl-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine has a molecular weight of 446.35 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyridin-3-yl-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 86615453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).