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

C17H8ClF6N3 — CID 57468773

IUPAC2-(2-chloro-4-pyridinyl)-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine
SMILESFC(F)(F)c1cccc(-c2cc(C(F)(F)F)nc(-c3ccnc(Cl)c3)n2)c1
InChIInChI=1S/C17H8ClF6N3/c18-14-7-10(4-5-25-14)15-26-12(8-13(27-15)17(22,23)24)9-2-1-3-11(6-9)16(19,20)21/h1-8H
InChIKeyGNKDGFJOBKEYOK-UHFFFAOYSA-N
MW403.71 g/mol
LogP5.90
Rot. Bonds2

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

2-(2-chloro-4-pyridinyl)-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine (PubChem CID 57468773) has the molecular formula C17H8ClF6N3 and a molecular weight of 403.71 g/mol. Its IUPAC name is 2-(2-chloro-4-pyridinyl)-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-(2-chloro-4-pyridinyl)-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine
PubChem CID57468773
Molecular FormulaC17H8ClF6N3
Molecular Weight403.71 g/mol
Exact Mass403.03
IUPAC Name2-(2-chloro-4-pyridinyl)-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine
SMILESFC(F)(F)c1cccc(-c2cc(C(F)(F)F)nc(-c3ccnc(Cl)c3)n2)c1
InChIInChI=1S/C17H8ClF6N3/c18-14-7-10(4-5-25-14)15-26-12(8-13(27-15)17(22,23)24)9-2-1-3-11(6-9)16(19,20)21/h1-8H
InChIKeyGNKDGFJOBKEYOK-UHFFFAOYSA-N
XLogP5.90
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.71
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-pyridinyl)-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of 2-(2-chloro-4-pyridinyl)-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine (CID 57468773) is 2-(2-chloro-4-pyridinyl)-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for 2-(2-chloro-4-pyridinyl)-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for 2-(2-chloro-4-pyridinyl)-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine is FC(F)(F)c1cccc(-c2cc(C(F)(F)F)nc(-c3ccnc(Cl)c3)n2)c1.
What is the InChIKey of 2-(2-chloro-4-pyridinyl)-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is GNKDGFJOBKEYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClF6N3/c18-14-7-10(4-5-25-14)15-26-12(8-13(27-15)17(22,23)24)9-2-1-3-11(6-9)16(19,20)21/h1-8H.
What are the key properties of 2-(2-chloro-4-pyridinyl)-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine?
2-(2-chloro-4-pyridinyl)-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine has a molecular weight of 403.71 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-pyridinyl)-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 57468773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).