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

C16H8ClF5N4 — CID 86624633

IUPAC2-(2-chloro-4-pyridinyl)-4-(difluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
SMILESFC(F)c1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2ccnc(Cl)c2)n1
InChIInChI=1S/C16H8ClF5N4/c17-13-5-8(3-4-23-13)15-25-10(6-11(26-15)14(18)19)9-1-2-12(24-7-9)16(20,21)22/h1-7,14H
InChIKeyBQZOWZFJQUXAMI-UHFFFAOYSA-N
MW386.71 g/mol
LogP5.21
Rot. Bonds3

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

2-(2-chloro-4-pyridinyl)-4-(difluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine (PubChem CID 86624633) has the molecular formula C16H8ClF5N4 and a molecular weight of 386.71 g/mol. Its IUPAC name is 2-(2-chloro-4-pyridinyl)-4-(difluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine.

Molecular Properties

Compound Name2-(2-chloro-4-pyridinyl)-4-(difluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
PubChem CID86624633
Molecular FormulaC16H8ClF5N4
Molecular Weight386.71 g/mol
Exact Mass386.04
IUPAC Name2-(2-chloro-4-pyridinyl)-4-(difluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
SMILESFC(F)c1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2ccnc(Cl)c2)n1
InChIInChI=1S/C16H8ClF5N4/c17-13-5-8(3-4-23-13)15-25-10(6-11(26-15)14(18)19)9-1-2-12(24-7-9)16(20,21)22/h1-7,14H
InChIKeyBQZOWZFJQUXAMI-UHFFFAOYSA-N
XLogP5.21
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.71
LogP ≤ 55.21
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-(difluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
The IUPAC name of 2-(2-chloro-4-pyridinyl)-4-(difluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine (CID 86624633) is 2-(2-chloro-4-pyridinyl)-4-(difluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine.
What is the SMILES notation for 2-(2-chloro-4-pyridinyl)-4-(difluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
The canonical SMILES for 2-(2-chloro-4-pyridinyl)-4-(difluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine is FC(F)c1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2ccnc(Cl)c2)n1.
What is the InChIKey of 2-(2-chloro-4-pyridinyl)-4-(difluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
The InChIKey is BQZOWZFJQUXAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF5N4/c17-13-5-8(3-4-23-13)15-25-10(6-11(26-15)14(18)19)9-1-2-12(24-7-9)16(20,21)22/h1-7,14H.
What are the key properties of 2-(2-chloro-4-pyridinyl)-4-(difluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
2-(2-chloro-4-pyridinyl)-4-(difluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine has a molecular weight of 386.71 g/mol, XLogP of 5.21, 3 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-(difluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine is sourced from PubChem (CID 86624633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).