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

C16H7ClF6N4 — CID 86624629

IUPAC2-(2-chloro-4-pyridinyl)-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
SMILESFC(F)(F)c1ccc(-c2cc(C(F)(F)F)nc(-c3ccnc(Cl)c3)n2)cn1
InChIInChI=1S/C16H7ClF6N4/c17-13-5-8(3-4-24-13)14-26-10(6-12(27-14)16(21,22)23)9-1-2-11(25-7-9)15(18,19)20/h1-7H
InChIKeyYUUHPEDEJJZTHE-UHFFFAOYSA-N
MW404.70 g/mol
LogP5.29
Rot. Bonds2

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

2-(2-chloro-4-pyridinyl)-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine (PubChem CID 86624629) has the molecular formula C16H7ClF6N4 and a molecular weight of 404.70 g/mol. Its IUPAC name is 2-(2-chloro-4-pyridinyl)-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine.

Molecular Properties

Compound Name2-(2-chloro-4-pyridinyl)-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
PubChem CID86624629
Molecular FormulaC16H7ClF6N4
Molecular Weight404.70 g/mol
Exact Mass404.03
IUPAC Name2-(2-chloro-4-pyridinyl)-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
SMILESFC(F)(F)c1ccc(-c2cc(C(F)(F)F)nc(-c3ccnc(Cl)c3)n2)cn1
InChIInChI=1S/C16H7ClF6N4/c17-13-5-8(3-4-24-13)14-26-10(6-12(27-14)16(21,22)23)9-1-2-11(25-7-9)15(18,19)20/h1-7H
InChIKeyYUUHPEDEJJZTHE-UHFFFAOYSA-N
XLogP5.29
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.70
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
The IUPAC name of 2-(2-chloro-4-pyridinyl)-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine (CID 86624629) is 2-(2-chloro-4-pyridinyl)-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine.
What is the SMILES notation for 2-(2-chloro-4-pyridinyl)-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
The canonical SMILES for 2-(2-chloro-4-pyridinyl)-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine is FC(F)(F)c1ccc(-c2cc(C(F)(F)F)nc(-c3ccnc(Cl)c3)n2)cn1.
What is the InChIKey of 2-(2-chloro-4-pyridinyl)-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
The InChIKey is YUUHPEDEJJZTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7ClF6N4/c17-13-5-8(3-4-24-13)14-26-10(6-12(27-14)16(21,22)23)9-1-2-11(25-7-9)15(18,19)20/h1-7H.
What are the key properties of 2-(2-chloro-4-pyridinyl)-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
2-(2-chloro-4-pyridinyl)-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine has a molecular weight of 404.70 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-pyridinyl)-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine is sourced from PubChem (CID 86624629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).